(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[[(3R)-3-[(1-methylindazole-5-carbonyl)amino]pyrrolidin-1-yl]methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C39H45FN6O5 — CID 86579210

IUPAC(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[[(3R)-3-[(1-methylindazole-5-carbonyl)amino]pyrrolidin-1-yl]methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(cc(CN3CC[C@@H](NC(=O)c4ccc5c(cnn5C)c4)C3)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C39H45FN6O5/c1-21-27-9-8-14-50-34(27)30(40)17-28(21)33-29-16-26(44(6)36(29)42-22(2)32(33)35(38(48)49)51-39(3,4)5)20-46-13-12-25(19-46)43-37(47)23-10-11-31-24(15-23)18-41-45(31)7/h10-11,15-18,25,35H,8-9,12-14,19-20H2,1-7H3,(H,43,47)(H,48,49)/t25-,35+/m1/s1
InChIKeyGHXMYKHURMQOTP-FEERPNRMSA-N
MW696.82 g/mol
LogP6.15
Rot. Bonds8

About (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[[(3R)-3-[(1-methylindazole-5-carbonyl)amino]pyrrolidin-1-yl]methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[[(3R)-3-[(1-methylindazole-5-carbonyl)amino]pyrrolidin-1-yl]methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 86579210) has the molecular formula C39H45FN6O5 and a molecular weight of 696.82 g/mol. Its IUPAC name is (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[[(3R)-3-[(1-methylindazole-5-carbonyl)amino]pyrrolidin-1-yl]methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[[(3R)-3-[(1-methylindazole-5-carbonyl)amino]pyrrolidin-1-yl]methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID86579210
Molecular FormulaC39H45FN6O5
Molecular Weight696.82 g/mol
Exact Mass696.34
IUPAC Name(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[[(3R)-3-[(1-methylindazole-5-carbonyl)amino]pyrrolidin-1-yl]methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(cc(CN3CC[C@@H](NC(=O)c4ccc5c(cnn5C)c4)C3)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C39H45FN6O5/c1-21-27-9-8-14-50-34(27)30(40)17-28(21)33-29-16-26(44(6)36(29)42-22(2)32(33)35(38(48)49)51-39(3,4)5)20-46-13-12-25(19-46)43-37(47)23-10-11-31-24(15-23)18-41-45(31)7/h10-11,15-18,25,35H,8-9,12-14,19-20H2,1-7H3,(H,43,47)(H,48,49)/t25-,35+/m1/s1
InChIKeyGHXMYKHURMQOTP-FEERPNRMSA-N
XLogP6.15
TPSA123.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.82
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[[(3R)-3-[(1-methylindazole-5-carbonyl)amino]pyrrolidin-1-yl]methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[[(3R)-3-[(1-methylindazole-5-carbonyl)amino]pyrrolidin-1-yl]methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[[(3R)-3-[(1-methylindazole-5-carbonyl)amino]pyrrolidin-1-yl]methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 86579210) is (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[[(3R)-3-[(1-methylindazole-5-carbonyl)amino]pyrrolidin-1-yl]methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[[(3R)-3-[(1-methylindazole-5-carbonyl)amino]pyrrolidin-1-yl]methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[[(3R)-3-[(1-methylindazole-5-carbonyl)amino]pyrrolidin-1-yl]methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2c(cc(CN3CC[C@@H](NC(=O)c4ccc5c(cnn5C)c4)C3)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[[(3R)-3-[(1-methylindazole-5-carbonyl)amino]pyrrolidin-1-yl]methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is GHXMYKHURMQOTP-FEERPNRMSA-N. The full InChI is InChI=1S/C39H45FN6O5/c1-21-27-9-8-14-50-34(27)30(40)17-28(21)33-29-16-26(44(6)36(29)42-22(2)32(33)35(38(48)49)51-39(3,4)5)20-46-13-12-25(19-46)43-37(47)23-10-11-31-24(15-23)18-41-45(31)7/h10-11,15-18,25,35H,8-9,12-14,19-20H2,1-7H3,(H,43,47)(H,48,49)/t25-,35+/m1/s1.
What are the key properties of (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[[(3R)-3-[(1-methylindazole-5-carbonyl)amino]pyrrolidin-1-yl]methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[[(3R)-3-[(1-methylindazole-5-carbonyl)amino]pyrrolidin-1-yl]methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 696.82 g/mol, XLogP of 6.15, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[[(3R)-3-[(1-methylindazole-5-carbonyl)amino]pyrrolidin-1-yl]methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 86579210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).