(2R,4S)-2-N-[5-[1-amino-1-(3H-azepin-2-yl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4-hydroxy-4-phenylpyrrolidine-1,2-dicarboxamide

C35H36ClFN6O3 — CID 145286771

IUPAC(2R,4S)-2-N-[5-[1-amino-1-(3H-azepin-2-yl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4-hydroxy-4-phenylpyrrolidine-1,2-dicarboxamide
SMILESNC(CCC1CC1)(C1=NC=CC=CC1)c1ccc(F)c(NC(=O)[C@H]2C[C@](O)(c3ccccc3)CN2C(=O)Nc2ccc(Cl)cn2)c1
InChIInChI=1S/C35H36ClFN6O3/c36-26-13-15-31(40-21-26)42-33(45)43-22-34(46,24-7-3-1-4-8-24)20-29(43)32(44)41-28-19-25(12-14-27(28)37)35(38,17-16-23-10-11-23)30-9-5-2-6-18-39-30/h1-8,12-15,18-19,21,23,29,46H,9-11,16-17,20,22,38H2,(H,41,44)(H,40,42,45)/t29-,34-,35?/m1/s1
InChIKeyIBRWPKVNYVWVIK-QKKDUPNPSA-N
MW643.16 g/mol
LogP6.27
Rot. Bonds9

About (2R,4S)-2-N-[5-[1-amino-1-(3H-azepin-2-yl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4-hydroxy-4-phenylpyrrolidine-1,2-dicarboxamide

(2R,4S)-2-N-[5-[1-amino-1-(3H-azepin-2-yl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4-hydroxy-4-phenylpyrrolidine-1,2-dicarboxamide (PubChem CID 145286771) has the molecular formula C35H36ClFN6O3 and a molecular weight of 643.16 g/mol. Its IUPAC name is (2R,4S)-2-N-[5-[1-amino-1-(3H-azepin-2-yl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4-hydroxy-4-phenylpyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2R,4S)-2-N-[5-[1-amino-1-(3H-azepin-2-yl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4-hydroxy-4-phenylpyrrolidine-1,2-dicarboxamide
PubChem CID145286771
Molecular FormulaC35H36ClFN6O3
Molecular Weight643.16 g/mol
Exact Mass642.25
IUPAC Name(2R,4S)-2-N-[5-[1-amino-1-(3H-azepin-2-yl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4-hydroxy-4-phenylpyrrolidine-1,2-dicarboxamide
SMILESNC(CCC1CC1)(C1=NC=CC=CC1)c1ccc(F)c(NC(=O)[C@H]2C[C@](O)(c3ccccc3)CN2C(=O)Nc2ccc(Cl)cn2)c1
InChIInChI=1S/C35H36ClFN6O3/c36-26-13-15-31(40-21-26)42-33(45)43-22-34(46,24-7-3-1-4-8-24)20-29(43)32(44)41-28-19-25(12-14-27(28)37)35(38,17-16-23-10-11-23)30-9-5-2-6-18-39-30/h1-8,12-15,18-19,21,23,29,46H,9-11,16-17,20,22,38H2,(H,41,44)(H,40,42,45)/t29-,34-,35?/m1/s1
InChIKeyIBRWPKVNYVWVIK-QKKDUPNPSA-N
XLogP6.27
TPSA132.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.16
LogP ≤ 56.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2R,4S)-2-N-[5-[1-amino-1-(3H-azepin-2-yl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4-hydroxy-4-phenylpyrrolidine-1,2-dicarboxamide with MolForge

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Related Compounds

(2R,4R)-2-N-[5-[1-amino-1-(3H-azepin-2-yl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4-hydroxypyrrolidine-1,2-dicarboxamide
CID 167135966
(2R,4R)-2-N-[5-[1-amino-1-(3H-azepin-2-yl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4-methoxypyrrolidine-1,2-dicarboxamide
CID 166835454
(2R,4S)-1-N-(5-chloro-2-pyridinyl)-2-N-[5-[2-(2-cyclopropylethyl)-3-methyl-1,4-diazepin-2-yl]-2-fluorophenyl]-4-methoxy-4-phenylpyrrolidine-1,2-dicarboxamide
CID 166835610
(2R,4R)-2-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4-methoxypyrrolidine-1,2-dicarboxamide;(2R,4R)-1-N-(5-chloro-2-pyridinyl)-2-N-[5-[3-cyclopropyl-1-(methanesulfonamido)-1-pyridin-4-ylpropyl]-2-fluorophenyl]-4-methoxypyrrolidine-1,2-dicarboxamide
CID 165061561
(2R,4S)-1-N-(5-chloro-2-pyridinyl)-2-N-[5-[1-[(5-chloro-2-pyridinyl)carbamoylamino]-3-cyclopropyl-1-pyridin-2-ylpropyl]-2-fluorophenyl]-4-hydroxy-4-(6-methylcyclohexa-2,4-dien-1-yl)pyrrolidine-1,2-dicarboxamide
CID 166835604
(2R,4S)-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-[2-(5-chloro-2-pyridinyl)-2-hydroxyacetyl]-4-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide
CID 164714287
(2R,4R)-1-N-(5-chloro-2-pyridinyl)-2-N-[5-[3-cyclopropyl-1-(ethylamino)-1-(2-methyl-4-pyridinyl)propyl]-2-fluorophenyl]-4-methoxypyrrolidine-1,2-dicarboxamide
CID 137359318
trans-(2S,4R)-2-N-[5-[1-amino-3-cyclopropyl-1-(2-methyl-4-pyridinyl)propyl]-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4-methoxycyclopentane-1,2-dicarboxamide
CID 146383515
(2R,4R)-2-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-N-(4-chlorophenyl)-4-methoxypyrrolidine-1,2-dicarboxamide
CID 137359598
sodium;(2R)-2-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4,4-difluoropyrrolidine-1,2-dicarboxamide;(2R)-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-4,4-difluoropyrrolidine-2-carboxamide;tert-butyl (2R)-2-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropyl-1-pyridin-4-ylpropyl]-2-fluorophenyl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate;(2R)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;oxido formate;hydrochloride
CID 161414168
(2R,4R)-2-N-[5-[1-(tert-butylsulfinylamino)-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4-methoxypyrrolidine-1,2-dicarboxamide
CID 146383520
(2R,4R)-1-N-(5-chloro-2-pyridinyl)-2-N-[5-[9-(2-cyclopropylethyl)-4,8-diazabicyclo[5.2.0]nona-1,3,5-trien-9-yl]-2-fluorophenyl]-4-phenylpyrrolidine-1,2-dicarboxamide
CID 163525074

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-N-[5-[1-amino-1-(3H-azepin-2-yl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4-hydroxy-4-phenylpyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2R,4S)-2-N-[5-[1-amino-1-(3H-azepin-2-yl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4-hydroxy-4-phenylpyrrolidine-1,2-dicarboxamide (CID 145286771) is (2R,4S)-2-N-[5-[1-amino-1-(3H-azepin-2-yl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4-hydroxy-4-phenylpyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2R,4S)-2-N-[5-[1-amino-1-(3H-azepin-2-yl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4-hydroxy-4-phenylpyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2R,4S)-2-N-[5-[1-amino-1-(3H-azepin-2-yl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4-hydroxy-4-phenylpyrrolidine-1,2-dicarboxamide is NC(CCC1CC1)(C1=NC=CC=CC1)c1ccc(F)c(NC(=O)[C@H]2C[C@](O)(c3ccccc3)CN2C(=O)Nc2ccc(Cl)cn2)c1.
What is the InChIKey of (2R,4S)-2-N-[5-[1-amino-1-(3H-azepin-2-yl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4-hydroxy-4-phenylpyrrolidine-1,2-dicarboxamide?
The InChIKey is IBRWPKVNYVWVIK-QKKDUPNPSA-N. The full InChI is InChI=1S/C35H36ClFN6O3/c36-26-13-15-31(40-21-26)42-33(45)43-22-34(46,24-7-3-1-4-8-24)20-29(43)32(44)41-28-19-25(12-14-27(28)37)35(38,17-16-23-10-11-23)30-9-5-2-6-18-39-30/h1-8,12-15,18-19,21,23,29,46H,9-11,16-17,20,22,38H2,(H,41,44)(H,40,42,45)/t29-,34-,35?/m1/s1.
What are the key properties of (2R,4S)-2-N-[5-[1-amino-1-(3H-azepin-2-yl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4-hydroxy-4-phenylpyrrolidine-1,2-dicarboxamide?
(2R,4S)-2-N-[5-[1-amino-1-(3H-azepin-2-yl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4-hydroxy-4-phenylpyrrolidine-1,2-dicarboxamide has a molecular weight of 643.16 g/mol, XLogP of 6.27, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2-N-[5-[1-amino-1-(3H-azepin-2-yl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4-hydroxy-4-phenylpyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 145286771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).