(2R,4R)-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-(1H-indole-6-carbonyl)-4-methoxypyrrolidine-2-carboxamide;(2R,4R)-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-4-methoxypyrrolidine-2-carboxamide;3H-indene-5-carboxylic acid

C65H71F2N9O7 — CID 158320038

IUPAC(2R,4R)-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-(1H-indole-6-carbonyl)-4-methoxypyrrolidine-2-carboxamide;(2R,4R)-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-4-methoxypyrrolidine-2-carboxamide;3H-indene-5-carboxylic acid
SMILESCO[C@@H]1C[C@H](C(=O)Nc2cc(C(N)(CCC3CC3)c3ccncc3)ccc2F)N(C(=O)c2ccc3cc[nH]c3c2)C1.CO[C@H]1CN[C@@H](C(=O)Nc2cc(C(N)(CCC3CC3)c3ccncc3)ccc2F)C1.O=C(O)c1ccc2c(c1)CC=C2
InChIInChI=1S/C32H34FN5O3.C23H29FN4O2.C10H8O2/c1-41-25-18-29(38(19-25)31(40)22-5-4-21-9-15-36-27(21)16-22)30(39)37-28-17-24(6-7-26(28)33)32(34,12-8-20-2-3-20)23-10-13-35-14-11-23;1-30-18-13-21(27-14-18)22(29)28-20-12-17(4-5-19(20)24)23(25,9-6-15-2-3-15)16-7-10-26-11-8-16;11-10(12)9-5-4-7-2-1-3-8(7)6-9/h4-7,9-11,13-17,20,25,29,36H,2-3,8,12,18-19,34H2,1H3,(H,37,39);4-5,7-8,10-12,15,18,21,27H,2-3,6,9,13-14,25H2,1H3,(H,28,29);1-2,4-6H,3H2,(H,11,12)/t25-,29-,32?;18-,21-,23?;/m11./s1
InChIKeyGOSSTAUMZMXAQJ-YOVONJIZSA-N
MW1128.34 g/mol
LogP9.85
Rot. Bonds18

About (2R,4R)-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-(1H-indole-6-carbonyl)-4-methoxypyrrolidine-2-carboxamide;(2R,4R)-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-4-methoxypyrrolidine-2-carboxamide;3H-indene-5-carboxylic acid

(2R,4R)-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-(1H-indole-6-carbonyl)-4-methoxypyrrolidine-2-carboxamide;(2R,4R)-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-4-methoxypyrrolidine-2-carboxamide;3H-indene-5-carboxylic acid (PubChem CID 158320038) has the molecular formula C65H71F2N9O7 and a molecular weight of 1128.34 g/mol. Its IUPAC name is (2R,4R)-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-(1H-indole-6-carbonyl)-4-methoxypyrrolidine-2-carboxamide;(2R,4R)-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-4-methoxypyrrolidine-2-carboxamide;3H-indene-5-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-(1H-indole-6-carbonyl)-4-methoxypyrrolidine-2-carboxamide;(2R,4R)-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-4-methoxypyrrolidine-2-carboxamide;3H-indene-5-carboxylic acid
PubChem CID158320038
Molecular FormulaC65H71F2N9O7
Molecular Weight1128.34 g/mol
Exact Mass1127.54
IUPAC Name(2R,4R)-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-(1H-indole-6-carbonyl)-4-methoxypyrrolidine-2-carboxamide;(2R,4R)-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-4-methoxypyrrolidine-2-carboxamide;3H-indene-5-carboxylic acid
SMILESCO[C@@H]1C[C@H](C(=O)Nc2cc(C(N)(CCC3CC3)c3ccncc3)ccc2F)N(C(=O)c2ccc3cc[nH]c3c2)C1.CO[C@H]1CN[C@@H](C(=O)Nc2cc(C(N)(CCC3CC3)c3ccncc3)ccc2F)C1.O=C(O)c1ccc2c(c1)CC=C2
InChIInChI=1S/C32H34FN5O3.C23H29FN4O2.C10H8O2/c1-41-25-18-29(38(19-25)31(40)22-5-4-21-9-15-36-27(21)16-22)30(39)37-28-17-24(6-7-26(28)33)32(34,12-8-20-2-3-20)23-10-13-35-14-11-23;1-30-18-13-21(27-14-18)22(29)28-20-12-17(4-5-19(20)24)23(25,9-6-15-2-3-15)16-7-10-26-11-8-16;11-10(12)9-5-4-7-2-1-3-8(7)6-9/h4-7,9-11,13-17,20,25,29,36H,2-3,8,12,18-19,34H2,1H3,(H,37,39);4-5,7-8,10-12,15,18,21,27H,2-3,6,9,13-14,25H2,1H3,(H,28,29);1-2,4-6H,3H2,(H,11,12)/t25-,29-,32?;18-,21-,23?;/m11./s1
InChIKeyGOSSTAUMZMXAQJ-YOVONJIZSA-N
XLogP9.85
TPSA239.91 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001128.34
LogP ≤ 59.85
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Analyze (2R,4R)-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-(1H-indole-6-carbonyl)-4-methoxypyrrolidine-2-carboxamide;(2R,4R)-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-4-methoxypyrrolidine-2-carboxamide;3H-indene-5-carboxylic acid with MolForge

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Related Compounds

(8R,11S,14R,17S,23R,26S,30R)-26,28-dibenzyl-30-hydroxy-17-(1H-indol-3-ylmethyl)-14-(2-methylpropyl)-11-[(1R)-1-phenylmethoxyethyl]-1,4,10,13,16,19,25,28-octazapentacyclo[28.7.0.04,8.019,23.031,36]heptatriaconta-31,33,35-triene-3,9,12,15,18,24,27,37-octone
CID 177653843
3-[6-(cyclopropylmethylcarbamoyl)-1H-indol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
CID 146350243
(1S,5S,8S,14S,17S,23S,26S)-3,14-dibenzyl-1-hydroxy-23-(1H-indol-3-ylmethyl)-26-(2-methylpropyl)-5-[(1R)-1-phenylmethoxyethyl]-3,6,12,15,21,24,27,30-octazapentacyclo[28.7.0.08,12.017,21.032,37]heptatriaconta-32,34,36-triene-4,7,13,16,22,25,28,31-octone
CID 177652396
(5S,11S,14S,20S,23S,26S,30R)-14,28-dibenzyl-30-hydroxy-5-(1H-indol-3-ylmethyl)-26-(2-methylpropyl)-23-[(1R)-1-phenylmethoxyethyl]-1,4,7,13,16,22,25,28-octazapentacyclo[28.7.0.07,11.016,20.031,36]heptatriaconta-31,33,35-triene-3,6,12,15,21,24,27,37-octone
CID 177653604
(1S,5S,11S,14S,20S,23S,26S)-3,11-dibenzyl-1-hydroxy-20-(1H-indol-3-ylmethyl)-23-(2-methylpropyl)-26-[(1R)-1-phenylmethoxyethyl]-3,9,12,18,21,24,27,30-octazapentacyclo[28.7.0.05,9.014,18.032,37]heptatriaconta-32,34,36-triene-4,10,13,19,22,25,28,31-octone
CID 177654883
(8S,11S,14S,17S,23S,26S,30R)-26,28-dibenzyl-30-hydroxy-17-(1H-indol-3-ylmethyl)-14-(2-methylpropyl)-11-[(1R)-1-phenylmethoxyethyl]-1,4,10,13,16,19,25,28-octazapentacyclo[28.7.0.04,8.019,23.031,36]heptatriaconta-31,33,35-triene-3,9,12,15,18,24,27,37-octone
CID 177654898
(8S,11S,17S,20S,23S,26S,30S)-11,28-dibenzyl-30-hydroxy-26-(1H-indol-3-ylmethyl)-23-(2-methylpropyl)-20-[(1R)-1-phenylmethoxyethyl]-1,4,10,13,19,22,25,28-octazapentacyclo[28.7.0.04,8.013,17.031,36]heptatriaconta-31,33,35-triene-3,9,12,18,21,24,27,37-octone
CID 177655374
(1R,5S,11S,14S,17S,20S,26S)-3,26-dibenzyl-1-hydroxy-11-(1H-indol-3-ylmethyl)-14-(2-methylpropyl)-17-[(1R)-1-phenylmethoxyethyl]-3,9,12,15,18,24,27,30-octazapentacyclo[28.7.0.05,9.020,24.032,37]heptatriaconta-32,34,36-triene-4,10,13,16,19,25,28,31-octone
CID 177655677
(8R,11R,14R,17R,23R,26R,30R)-26,28-dibenzyl-30-hydroxy-17-(1H-indol-3-ylmethyl)-14-(2-methylpropyl)-11-[(1S)-1-phenylmethoxyethyl]-1,4,10,13,16,19,25,28-octazapentacyclo[28.7.0.04,8.019,23.031,36]heptatriaconta-31,33,35-triene-3,9,12,15,18,24,27,37-octone
CID 177657043
3-[[[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]amino]methyl]-1H-indole-6-carboxylic acid
CID 69971633
ethyl 2-aminoacetate;ethyl 2-(1H-indole-5-carbonylamino)acetate;2-(1H-indole-5-carbonylamino)acetic acid;1H-indole-5-carboxylic acid;N-[2-oxo-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]-1H-indole-5-carboxamide;piperazin-1-yl-[2-(trifluoromethyl)phenyl]methanone;dihydrochloride
CID 158264635
tert-butyl 3-[2-[2-[4-(1H-indol-4-yl)-4-oxobutoxy]ethoxy]ethoxy]propanoate;N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-1-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carboxamide;1H-indole-4-carboxylic acid
CID 159540648

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-(1H-indole-6-carbonyl)-4-methoxypyrrolidine-2-carboxamide;(2R,4R)-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-4-methoxypyrrolidine-2-carboxamide;3H-indene-5-carboxylic acid?
The IUPAC name of (2R,4R)-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-(1H-indole-6-carbonyl)-4-methoxypyrrolidine-2-carboxamide;(2R,4R)-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-4-methoxypyrrolidine-2-carboxamide;3H-indene-5-carboxylic acid (CID 158320038) is (2R,4R)-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-(1H-indole-6-carbonyl)-4-methoxypyrrolidine-2-carboxamide;(2R,4R)-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-4-methoxypyrrolidine-2-carboxamide;3H-indene-5-carboxylic acid.
What is the SMILES notation for (2R,4R)-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-(1H-indole-6-carbonyl)-4-methoxypyrrolidine-2-carboxamide;(2R,4R)-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-4-methoxypyrrolidine-2-carboxamide;3H-indene-5-carboxylic acid?
The canonical SMILES for (2R,4R)-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-(1H-indole-6-carbonyl)-4-methoxypyrrolidine-2-carboxamide;(2R,4R)-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-4-methoxypyrrolidine-2-carboxamide;3H-indene-5-carboxylic acid is CO[C@@H]1C[C@H](C(=O)Nc2cc(C(N)(CCC3CC3)c3ccncc3)ccc2F)N(C(=O)c2ccc3cc[nH]c3c2)C1.CO[C@H]1CN[C@@H](C(=O)Nc2cc(C(N)(CCC3CC3)c3ccncc3)ccc2F)C1.O=C(O)c1ccc2c(c1)CC=C2.
What is the InChIKey of (2R,4R)-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-(1H-indole-6-carbonyl)-4-methoxypyrrolidine-2-carboxamide;(2R,4R)-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-4-methoxypyrrolidine-2-carboxamide;3H-indene-5-carboxylic acid?
The InChIKey is GOSSTAUMZMXAQJ-YOVONJIZSA-N. The full InChI is InChI=1S/C32H34FN5O3.C23H29FN4O2.C10H8O2/c1-41-25-18-29(38(19-25)31(40)22-5-4-21-9-15-36-27(21)16-22)30(39)37-28-17-24(6-7-26(28)33)32(34,12-8-20-2-3-20)23-10-13-35-14-11-23;1-30-18-13-21(27-14-18)22(29)28-20-12-17(4-5-19(20)24)23(25,9-6-15-2-3-15)16-7-10-26-11-8-16;11-10(12)9-5-4-7-2-1-3-8(7)6-9/h4-7,9-11,13-17,20,25,29,36H,2-3,8,12,18-19,34H2,1H3,(H,37,39);4-5,7-8,10-12,15,18,21,27H,2-3,6,9,13-14,25H2,1H3,(H,28,29);1-2,4-6H,3H2,(H,11,12)/t25-,29-,32?;18-,21-,23?;/m11./s1.
What are the key properties of (2R,4R)-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-(1H-indole-6-carbonyl)-4-methoxypyrrolidine-2-carboxamide;(2R,4R)-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-4-methoxypyrrolidine-2-carboxamide;3H-indene-5-carboxylic acid?
(2R,4R)-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-(1H-indole-6-carbonyl)-4-methoxypyrrolidine-2-carboxamide;(2R,4R)-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-4-methoxypyrrolidine-2-carboxamide;3H-indene-5-carboxylic acid has a molecular weight of 1128.34 g/mol, XLogP of 9.85, 18 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-(1H-indole-6-carbonyl)-4-methoxypyrrolidine-2-carboxamide;(2R,4R)-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-4-methoxypyrrolidine-2-carboxamide;3H-indene-5-carboxylic acid is sourced from PubChem (CID 158320038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).