(2S)-2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-1,6-dimethyl-2-[2-(1-methylindazol-5-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C36H35ClN6O4 — CID 86579807

IUPAC(2S)-2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-1,6-dimethyl-2-[2-(1-methylindazol-5-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(cc(-c3ccnc(-c4ccc5c(cnn5C)c4)c3)n2C)c(-c2ccc3c(c2Cl)NCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C36H35ClN6O4/c1-19-29(33(35(44)45)47-36(2,3)4)30(23-8-10-28-32(31(23)37)39-13-14-46-28)24-17-27(42(5)34(24)41-19)21-11-12-38-25(16-21)20-7-9-26-22(15-20)18-40-43(26)6/h7-12,15-18,33,39H,13-14H2,1-6H3,(H,44,45)/t33-/m0/s1
InChIKeyVLNSPTJKCOLDJE-XIFFEERXSA-N
MW651.17 g/mol
LogP7.56
Rot. Bonds6

About (2S)-2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-1,6-dimethyl-2-[2-(1-methylindazol-5-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-1,6-dimethyl-2-[2-(1-methylindazol-5-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 86579807) has the molecular formula C36H35ClN6O4 and a molecular weight of 651.17 g/mol. Its IUPAC name is (2S)-2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-1,6-dimethyl-2-[2-(1-methylindazol-5-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-1,6-dimethyl-2-[2-(1-methylindazol-5-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID86579807
Molecular FormulaC36H35ClN6O4
Molecular Weight651.17 g/mol
Exact Mass650.24
IUPAC Name(2S)-2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-1,6-dimethyl-2-[2-(1-methylindazol-5-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(cc(-c3ccnc(-c4ccc5c(cnn5C)c4)c3)n2C)c(-c2ccc3c(c2Cl)NCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C36H35ClN6O4/c1-19-29(33(35(44)45)47-36(2,3)4)30(23-8-10-28-32(31(23)37)39-13-14-46-28)24-17-27(42(5)34(24)41-19)21-11-12-38-25(16-21)20-7-9-26-22(15-20)18-40-43(26)6/h7-12,15-18,33,39H,13-14H2,1-6H3,(H,44,45)/t33-/m0/s1
InChIKeyVLNSPTJKCOLDJE-XIFFEERXSA-N
XLogP7.56
TPSA116.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.17
LogP ≤ 57.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-1,6-dimethyl-2-[2-(1-methylindazol-5-yl)-4-pyridinyl]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-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-1,6-dimethyl-2-[2-(1-methylindazol-5-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-1,6-dimethyl-2-[2-(1-methylindazol-5-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 86579807) is (2S)-2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-1,6-dimethyl-2-[2-(1-methylindazol-5-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-1,6-dimethyl-2-[2-(1-methylindazol-5-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-1,6-dimethyl-2-[2-(1-methylindazol-5-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2c(cc(-c3ccnc(-c4ccc5c(cnn5C)c4)c3)n2C)c(-c2ccc3c(c2Cl)NCCO3)c1[C@H](OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-1,6-dimethyl-2-[2-(1-methylindazol-5-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is VLNSPTJKCOLDJE-XIFFEERXSA-N. The full InChI is InChI=1S/C36H35ClN6O4/c1-19-29(33(35(44)45)47-36(2,3)4)30(23-8-10-28-32(31(23)37)39-13-14-46-28)24-17-27(42(5)34(24)41-19)21-11-12-38-25(16-21)20-7-9-26-22(15-20)18-40-43(26)6/h7-12,15-18,33,39H,13-14H2,1-6H3,(H,44,45)/t33-/m0/s1.
What are the key properties of (2S)-2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-1,6-dimethyl-2-[2-(1-methylindazol-5-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-1,6-dimethyl-2-[2-(1-methylindazol-5-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 651.17 g/mol, XLogP of 7.56, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-1,6-dimethyl-2-[2-(1-methylindazol-5-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 86579807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).