3-[4-[(5S)-4-amino-2-[6-chloro-1-[(4,4-difluorocyclohexyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid

C30H29ClF2N6O3 — CID 129242614

IUPAC3-[4-[(5S)-4-amino-2-[6-chloro-1-[(4,4-difluorocyclohexyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid
SMILESC[C@@]1(c2ccc(CCC(=O)O)cc2)C(=O)Nc2nc(-c3nn(CC4CCC(F)(F)CC4)c4cc(Cl)ccc34)nc(N)c21
InChIInChI=1S/C30H29ClF2N6O3/c1-29(18-5-2-16(3-6-18)4-9-22(40)41)23-25(34)35-27(36-26(23)37-28(29)42)24-20-8-7-19(31)14-21(20)39(38-24)15-17-10-12-30(32,33)13-11-17/h2-3,5-8,14,17H,4,9-13,15H2,1H3,(H,40,41)(H3,34,35,36,37,42)/t29-/m0/s1
InChIKeyKBDGEDVHLTYZDJ-LJAQVGFWSA-N
MW595.05 g/mol
LogP5.83
Rot. Bonds7

About 3-[4-[(5S)-4-amino-2-[6-chloro-1-[(4,4-difluorocyclohexyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid

3-[4-[(5S)-4-amino-2-[6-chloro-1-[(4,4-difluorocyclohexyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid (PubChem CID 129242614) has the molecular formula C30H29ClF2N6O3 and a molecular weight of 595.05 g/mol. Its IUPAC name is 3-[4-[(5S)-4-amino-2-[6-chloro-1-[(4,4-difluorocyclohexyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(5S)-4-amino-2-[6-chloro-1-[(4,4-difluorocyclohexyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid
PubChem CID129242614
Molecular FormulaC30H29ClF2N6O3
Molecular Weight595.05 g/mol
Exact Mass594.20
IUPAC Name3-[4-[(5S)-4-amino-2-[6-chloro-1-[(4,4-difluorocyclohexyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid
SMILESC[C@@]1(c2ccc(CCC(=O)O)cc2)C(=O)Nc2nc(-c3nn(CC4CCC(F)(F)CC4)c4cc(Cl)ccc34)nc(N)c21
InChIInChI=1S/C30H29ClF2N6O3/c1-29(18-5-2-16(3-6-18)4-9-22(40)41)23-25(34)35-27(36-26(23)37-28(29)42)24-20-8-7-19(31)14-21(20)39(38-24)15-17-10-12-30(32,33)13-11-17/h2-3,5-8,14,17H,4,9-13,15H2,1H3,(H,40,41)(H3,34,35,36,37,42)/t29-/m0/s1
InChIKeyKBDGEDVHLTYZDJ-LJAQVGFWSA-N
XLogP5.83
TPSA136.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.05
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[4-[(5S)-4-amino-2-[6-chloro-1-[(4,4-difluorocyclohexyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5S)-4-amino-2-[6-chloro-1-[(4,4-difluorocyclohexyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[(5S)-4-amino-2-[6-chloro-1-[(4,4-difluorocyclohexyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid (CID 129242614) is 3-[4-[(5S)-4-amino-2-[6-chloro-1-[(4,4-difluorocyclohexyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(5S)-4-amino-2-[6-chloro-1-[(4,4-difluorocyclohexyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[(5S)-4-amino-2-[6-chloro-1-[(4,4-difluorocyclohexyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid is C[C@@]1(c2ccc(CCC(=O)O)cc2)C(=O)Nc2nc(-c3nn(CC4CCC(F)(F)CC4)c4cc(Cl)ccc34)nc(N)c21.
What is the InChIKey of 3-[4-[(5S)-4-amino-2-[6-chloro-1-[(4,4-difluorocyclohexyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid?
The InChIKey is KBDGEDVHLTYZDJ-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H29ClF2N6O3/c1-29(18-5-2-16(3-6-18)4-9-22(40)41)23-25(34)35-27(36-26(23)37-28(29)42)24-20-8-7-19(31)14-21(20)39(38-24)15-17-10-12-30(32,33)13-11-17/h2-3,5-8,14,17H,4,9-13,15H2,1H3,(H,40,41)(H3,34,35,36,37,42)/t29-/m0/s1.
What are the key properties of 3-[4-[(5S)-4-amino-2-[6-chloro-1-[(4,4-difluorocyclohexyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid?
3-[4-[(5S)-4-amino-2-[6-chloro-1-[(4,4-difluorocyclohexyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid has a molecular weight of 595.05 g/mol, XLogP of 5.83, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5S)-4-amino-2-[6-chloro-1-[(4,4-difluorocyclohexyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid is sourced from PubChem (CID 129242614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).