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

C30H23ClF2N6O3 — CID 129242878

IUPAC3-[4-[(5S)-4-amino-2-[6-chloro-1-[(2,6-difluorophenyl)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(Cc4c(F)cccc4F)c4cc(Cl)ccc34)nc(N)c21
InChIInChI=1S/C30H23ClF2N6O3/c1-30(16-8-5-15(6-9-16)7-12-23(40)41)24-26(34)35-28(36-27(24)37-29(30)42)25-18-11-10-17(31)13-22(18)39(38-25)14-19-20(32)3-2-4-21(19)33/h2-6,8-11,13H,7,12,14H2,1H3,(H,40,41)(H3,34,35,36,37,42)/t30-/m0/s1
InChIKeyZMVUMPOAEYHCLB-PMERELPUSA-N
MW589.00 g/mol
LogP5.33
Rot. Bonds7

About 3-[4-[(5S)-4-amino-2-[6-chloro-1-[(2,6-difluorophenyl)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-[(2,6-difluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid (PubChem CID 129242878) has the molecular formula C30H23ClF2N6O3 and a molecular weight of 589.00 g/mol. Its IUPAC name is 3-[4-[(5S)-4-amino-2-[6-chloro-1-[(2,6-difluorophenyl)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-[(2,6-difluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid
PubChem CID129242878
Molecular FormulaC30H23ClF2N6O3
Molecular Weight589.00 g/mol
Exact Mass588.15
IUPAC Name3-[4-[(5S)-4-amino-2-[6-chloro-1-[(2,6-difluorophenyl)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(Cc4c(F)cccc4F)c4cc(Cl)ccc34)nc(N)c21
InChIInChI=1S/C30H23ClF2N6O3/c1-30(16-8-5-15(6-9-16)7-12-23(40)41)24-26(34)35-28(36-27(24)37-29(30)42)25-18-11-10-17(31)13-22(18)39(38-25)14-19-20(32)3-2-4-21(19)33/h2-6,8-11,13H,7,12,14H2,1H3,(H,40,41)(H3,34,35,36,37,42)/t30-/m0/s1
InChIKeyZMVUMPOAEYHCLB-PMERELPUSA-N
XLogP5.33
TPSA136.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.00
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[4-[(5S)-4-amino-2-[6-chloro-1-[(2,6-difluorophenyl)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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Related Compounds

sGC activator 1
CID 129242560
US10030027, Example 4B
CID 129242477
US10030027, Example 33B
CID 129242533
US10030027, Example 29B
CID 129242591
US10030027, Example 34AA
CID 129242607
US10030027, Example 58B
CID 129242614
US10030027, Example 26B
CID 129242638
US10030027, Example 27B
CID 129242640
US10030027, Example 114A
CID 129242650
US10030027, Example 181A
CID 129242660
US10030027, Example 76B
CID 129242668
US10030027, Example 190A
CID 129242669

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5S)-4-amino-2-[6-chloro-1-[(2,6-difluorophenyl)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-[(2,6-difluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid (CID 129242878) is 3-[4-[(5S)-4-amino-2-[6-chloro-1-[(2,6-difluorophenyl)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-[(2,6-difluorophenyl)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-[(2,6-difluorophenyl)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(Cc4c(F)cccc4F)c4cc(Cl)ccc34)nc(N)c21.
What is the InChIKey of 3-[4-[(5S)-4-amino-2-[6-chloro-1-[(2,6-difluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid?
The InChIKey is ZMVUMPOAEYHCLB-PMERELPUSA-N. The full InChI is InChI=1S/C30H23ClF2N6O3/c1-30(16-8-5-15(6-9-16)7-12-23(40)41)24-26(34)35-28(36-27(24)37-29(30)42)25-18-11-10-17(31)13-22(18)39(38-25)14-19-20(32)3-2-4-21(19)33/h2-6,8-11,13H,7,12,14H2,1H3,(H,40,41)(H3,34,35,36,37,42)/t30-/m0/s1.
What are the key properties of 3-[4-[(5S)-4-amino-2-[6-chloro-1-[(2,6-difluorophenyl)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-[(2,6-difluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid has a molecular weight of 589.00 g/mol, XLogP of 5.33, 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-[(2,6-difluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid is sourced from PubChem (CID 129242878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).