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

C38H43FN6O5 — CID 72950326

IUPAC(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[4-(1-methylindazol-5-yl)piperazine-1-carbonyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(cc(C(=O)N3CCN(c4ccc5c(cnn5C)c4)CC3)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C38H43FN6O5/c1-21-25-9-8-16-49-33(25)28(39)18-26(21)32-27-19-30(42(6)35(27)41-22(2)31(32)34(37(47)48)50-38(3,4)5)36(46)45-14-12-44(13-15-45)24-10-11-29-23(17-24)20-40-43(29)7/h10-11,17-20,34H,8-9,12-16H2,1-7H3,(H,47,48)/t34-/m0/s1
InChIKeyAYGKQNIEGDIKDE-UMSFTDKQSA-N
MW682.80 g/mol
LogP6.11
Rot. Bonds6

About (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[4-(1-methylindazol-5-yl)piperazine-1-carbonyl]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-[4-(1-methylindazol-5-yl)piperazine-1-carbonyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 72950326) has the molecular formula C38H43FN6O5 and a molecular weight of 682.80 g/mol. Its IUPAC name is (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[4-(1-methylindazol-5-yl)piperazine-1-carbonyl]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-[4-(1-methylindazol-5-yl)piperazine-1-carbonyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID72950326
Molecular FormulaC38H43FN6O5
Molecular Weight682.80 g/mol
Exact Mass682.33
IUPAC Name(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[4-(1-methylindazol-5-yl)piperazine-1-carbonyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(cc(C(=O)N3CCN(c4ccc5c(cnn5C)c4)CC3)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C38H43FN6O5/c1-21-25-9-8-16-49-33(25)28(39)18-26(21)32-27-19-30(42(6)35(27)41-22(2)31(32)34(37(47)48)50-38(3,4)5)36(46)45-14-12-44(13-15-45)24-10-11-29-23(17-24)20-40-43(29)7/h10-11,17-20,34H,8-9,12-16H2,1-7H3,(H,47,48)/t34-/m0/s1
InChIKeyAYGKQNIEGDIKDE-UMSFTDKQSA-N
XLogP6.11
TPSA114.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.80
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[4-(1-methylindazol-5-yl)piperazine-1-carbonyl]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-[4-(1-methylindazol-5-yl)piperazine-1-carbonyl]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-[4-(1-methylindazol-5-yl)piperazine-1-carbonyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 72950326) is (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[4-(1-methylindazol-5-yl)piperazine-1-carbonyl]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-[4-(1-methylindazol-5-yl)piperazine-1-carbonyl]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-[4-(1-methylindazol-5-yl)piperazine-1-carbonyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2c(cc(C(=O)N3CCN(c4ccc5c(cnn5C)c4)CC3)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-[4-(1-methylindazol-5-yl)piperazine-1-carbonyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is AYGKQNIEGDIKDE-UMSFTDKQSA-N. The full InChI is InChI=1S/C38H43FN6O5/c1-21-25-9-8-16-49-33(25)28(39)18-26(21)32-27-19-30(42(6)35(27)41-22(2)31(32)34(37(47)48)50-38(3,4)5)36(46)45-14-12-44(13-15-45)24-10-11-29-23(17-24)20-40-43(29)7/h10-11,17-20,34H,8-9,12-16H2,1-7H3,(H,47,48)/t34-/m0/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-[4-(1-methylindazol-5-yl)piperazine-1-carbonyl]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-[4-(1-methylindazol-5-yl)piperazine-1-carbonyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 682.80 g/mol, XLogP of 6.11, 6 rotatable bonds, 1 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-[4-(1-methylindazol-5-yl)piperazine-1-carbonyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 72950326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).