2-[[4-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(hydroxymethyl)pyrazol-1-yl]cyclohexyl]-methylamino]acetic acid

C29H31ClF3N5O4 — CID 54673597

IUPAC2-[[4-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(hydroxymethyl)pyrazol-1-yl]cyclohexyl]-methylamino]acetic acid
SMILESC[C@H](c1c(OC(F)F)ccc(F)c1Cl)c1c[nH]c2ncc(-c3cnn(C4CCC(N(C)CC(=O)O)CC4)c3CO)cc12
InChIInChI=1S/C29H31ClF3N5O4/c1-15(26-24(42-29(32)33)8-7-22(31)27(26)30)20-11-35-28-19(20)9-16(10-34-28)21-12-36-38(23(21)14-39)18-5-3-17(4-6-18)37(2)13-25(40)41/h7-12,15,17-18,29,39H,3-6,13-14H2,1-2H3,(H,34,35)(H,40,41)/t15-,17?,18?/m0/s1
InChIKeyFIVDGTWVOUONGK-ZLPCBKJTSA-N
MW606.05 g/mol
LogP5.96
Rot. Bonds10

About 2-[[4-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(hydroxymethyl)pyrazol-1-yl]cyclohexyl]-methylamino]acetic acid

2-[[4-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(hydroxymethyl)pyrazol-1-yl]cyclohexyl]-methylamino]acetic acid (PubChem CID 54673597) has the molecular formula C29H31ClF3N5O4 and a molecular weight of 606.05 g/mol. Its IUPAC name is 2-[[4-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(hydroxymethyl)pyrazol-1-yl]cyclohexyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(hydroxymethyl)pyrazol-1-yl]cyclohexyl]-methylamino]acetic acid
PubChem CID54673597
Molecular FormulaC29H31ClF3N5O4
Molecular Weight606.05 g/mol
Exact Mass605.20
IUPAC Name2-[[4-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(hydroxymethyl)pyrazol-1-yl]cyclohexyl]-methylamino]acetic acid
SMILESC[C@H](c1c(OC(F)F)ccc(F)c1Cl)c1c[nH]c2ncc(-c3cnn(C4CCC(N(C)CC(=O)O)CC4)c3CO)cc12
InChIInChI=1S/C29H31ClF3N5O4/c1-15(26-24(42-29(32)33)8-7-22(31)27(26)30)20-11-35-28-19(20)9-16(10-34-28)21-12-36-38(23(21)14-39)18-5-3-17(4-6-18)37(2)13-25(40)41/h7-12,15,17-18,29,39H,3-6,13-14H2,1-2H3,(H,34,35)(H,40,41)/t15-,17?,18?/m0/s1
InChIKeyFIVDGTWVOUONGK-ZLPCBKJTSA-N
XLogP5.96
TPSA116.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.05
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[4-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(hydroxymethyl)pyrazol-1-yl]cyclohexyl]-methylamino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(hydroxymethyl)pyrazol-1-yl]cyclohexyl]-methylamino]acetic acid?
The IUPAC name of 2-[[4-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(hydroxymethyl)pyrazol-1-yl]cyclohexyl]-methylamino]acetic acid (CID 54673597) is 2-[[4-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(hydroxymethyl)pyrazol-1-yl]cyclohexyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[4-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(hydroxymethyl)pyrazol-1-yl]cyclohexyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[4-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(hydroxymethyl)pyrazol-1-yl]cyclohexyl]-methylamino]acetic acid is C[C@H](c1c(OC(F)F)ccc(F)c1Cl)c1c[nH]c2ncc(-c3cnn(C4CCC(N(C)CC(=O)O)CC4)c3CO)cc12.
What is the InChIKey of 2-[[4-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(hydroxymethyl)pyrazol-1-yl]cyclohexyl]-methylamino]acetic acid?
The InChIKey is FIVDGTWVOUONGK-ZLPCBKJTSA-N. The full InChI is InChI=1S/C29H31ClF3N5O4/c1-15(26-24(42-29(32)33)8-7-22(31)27(26)30)20-11-35-28-19(20)9-16(10-34-28)21-12-36-38(23(21)14-39)18-5-3-17(4-6-18)37(2)13-25(40)41/h7-12,15,17-18,29,39H,3-6,13-14H2,1-2H3,(H,34,35)(H,40,41)/t15-,17?,18?/m0/s1.
What are the key properties of 2-[[4-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(hydroxymethyl)pyrazol-1-yl]cyclohexyl]-methylamino]acetic acid?
2-[[4-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(hydroxymethyl)pyrazol-1-yl]cyclohexyl]-methylamino]acetic acid has a molecular weight of 606.05 g/mol, XLogP of 5.96, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(hydroxymethyl)pyrazol-1-yl]cyclohexyl]-methylamino]acetic acid is sourced from PubChem (CID 54673597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).