N-[(2R)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3,4-dicyclopropyloxybenzamide

C30H30F4N4O4 — CID 122503113

IUPACN-[(2R)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3,4-dicyclopropyloxybenzamide
SMILESC[C@@]1(N)CNc2c1cc([C@](O)(CNC(=O)c1ccc(OC3CC3)c(OC3CC3)c1)C(F)(F)F)nc2-c1ccc(F)cc1
InChIInChI=1S/C30H30F4N4O4/c1-28(35)14-36-26-21(28)13-24(38-25(26)16-2-5-18(31)6-3-16)29(40,30(32,33)34)15-37-27(39)17-4-11-22(41-19-7-8-19)23(12-17)42-20-9-10-20/h2-6,11-13,19-20,36,40H,7-10,14-15,35H2,1H3,(H,37,39)/t28-,29-/m1/s1
InChIKeyOELVGOPXOZBKQL-FQLXRVMXSA-N
MW586.59 g/mol
LogP4.75
Rot. Bonds9

About N-[(2R)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3,4-dicyclopropyloxybenzamide

N-[(2R)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3,4-dicyclopropyloxybenzamide (PubChem CID 122503113) has the molecular formula C30H30F4N4O4 and a molecular weight of 586.59 g/mol. Its IUPAC name is N-[(2R)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3,4-dicyclopropyloxybenzamide.

Molecular Properties

Compound NameN-[(2R)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3,4-dicyclopropyloxybenzamide
PubChem CID122503113
Molecular FormulaC30H30F4N4O4
Molecular Weight586.59 g/mol
Exact Mass586.22
IUPAC NameN-[(2R)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3,4-dicyclopropyloxybenzamide
SMILESC[C@@]1(N)CNc2c1cc([C@](O)(CNC(=O)c1ccc(OC3CC3)c(OC3CC3)c1)C(F)(F)F)nc2-c1ccc(F)cc1
InChIInChI=1S/C30H30F4N4O4/c1-28(35)14-36-26-21(28)13-24(38-25(26)16-2-5-18(31)6-3-16)29(40,30(32,33)34)15-37-27(39)17-4-11-22(41-19-7-8-19)23(12-17)42-20-9-10-20/h2-6,11-13,19-20,36,40H,7-10,14-15,35H2,1H3,(H,37,39)/t28-,29-/m1/s1
InChIKeyOELVGOPXOZBKQL-FQLXRVMXSA-N
XLogP4.75
TPSA118.73 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.59
LogP ≤ 54.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3,4-dicyclopropyloxybenzamide?
The IUPAC name of N-[(2R)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3,4-dicyclopropyloxybenzamide (CID 122503113) is N-[(2R)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3,4-dicyclopropyloxybenzamide.
What is the SMILES notation for N-[(2R)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3,4-dicyclopropyloxybenzamide?
The canonical SMILES for N-[(2R)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3,4-dicyclopropyloxybenzamide is C[C@@]1(N)CNc2c1cc([C@](O)(CNC(=O)c1ccc(OC3CC3)c(OC3CC3)c1)C(F)(F)F)nc2-c1ccc(F)cc1.
What is the InChIKey of N-[(2R)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3,4-dicyclopropyloxybenzamide?
The InChIKey is OELVGOPXOZBKQL-FQLXRVMXSA-N. The full InChI is InChI=1S/C30H30F4N4O4/c1-28(35)14-36-26-21(28)13-24(38-25(26)16-2-5-18(31)6-3-16)29(40,30(32,33)34)15-37-27(39)17-4-11-22(41-19-7-8-19)23(12-17)42-20-9-10-20/h2-6,11-13,19-20,36,40H,7-10,14-15,35H2,1H3,(H,37,39)/t28-,29-/m1/s1.
What are the key properties of N-[(2R)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3,4-dicyclopropyloxybenzamide?
N-[(2R)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3,4-dicyclopropyloxybenzamide has a molecular weight of 586.59 g/mol, XLogP of 4.75, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3,4-dicyclopropyloxybenzamide is sourced from PubChem (CID 122503113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).