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

C29H29ClFN7O3 — CID 129242725

IUPAC3-[1-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-4-yl]propanoic acid
SMILESCC1(N2CCC(CCC(=O)O)CC2)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4cc(Cl)ccc34)nc(N)c21
InChIInChI=1S/C29H29ClFN7O3/c1-29(37-12-10-16(11-13-37)6-9-22(39)40)23-25(32)33-27(34-26(23)35-28(29)41)24-19-8-7-18(30)14-21(19)38(36-24)15-17-4-2-3-5-20(17)31/h2-5,7-8,14,16H,6,9-13,15H2,1H3,(H,39,40)(H3,32,33,34,35,41)
InChIKeyCJLFFDXILMMABU-UHFFFAOYSA-N
MW578.05 g/mol
LogP4.66
Rot. Bonds7

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

3-[1-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-4-yl]propanoic acid (PubChem CID 129242725) has the molecular formula C29H29ClFN7O3 and a molecular weight of 578.05 g/mol. Its IUPAC name is 3-[1-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-4-yl]propanoic acid
PubChem CID129242725
Molecular FormulaC29H29ClFN7O3
Molecular Weight578.05 g/mol
Exact Mass577.20
IUPAC Name3-[1-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-4-yl]propanoic acid
SMILESCC1(N2CCC(CCC(=O)O)CC2)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4cc(Cl)ccc34)nc(N)c21
InChIInChI=1S/C29H29ClFN7O3/c1-29(37-12-10-16(11-13-37)6-9-22(39)40)23-25(32)33-27(34-26(23)35-28(29)41)24-19-8-7-18(30)14-21(19)38(36-24)15-17-4-2-3-5-20(17)31/h2-5,7-8,14,16H,6,9-13,15H2,1H3,(H,39,40)(H3,32,33,34,35,41)
InChIKeyCJLFFDXILMMABU-UHFFFAOYSA-N
XLogP4.66
TPSA139.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.05
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[1-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-4-yl]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 34AA
CID 129242607
US10030027, Example 58B
CID 129242614
US10030027, Example 26B
CID 129242638
US10030027, Example 27B
CID 129242640
US10030027, Example 76B
CID 129242668
US10030027, Example 255A
CID 129242678
US10030027, Example 59B
CID 129242679
US10030027, Example 19B
CID 129242685
US10030027, Example 140A
CID 129242689

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-4-yl]propanoic acid?
The IUPAC name of 3-[1-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-4-yl]propanoic acid (CID 129242725) is 3-[1-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-4-yl]propanoic acid is CC1(N2CCC(CCC(=O)O)CC2)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4cc(Cl)ccc34)nc(N)c21.
What is the InChIKey of 3-[1-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-4-yl]propanoic acid?
The InChIKey is CJLFFDXILMMABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClFN7O3/c1-29(37-12-10-16(11-13-37)6-9-22(39)40)23-25(32)33-27(34-26(23)35-28(29)41)24-19-8-7-18(30)14-21(19)38(36-24)15-17-4-2-3-5-20(17)31/h2-5,7-8,14,16H,6,9-13,15H2,1H3,(H,39,40)(H3,32,33,34,35,41).
What are the key properties of 3-[1-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-4-yl]propanoic acid?
3-[1-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-4-yl]propanoic acid has a molecular weight of 578.05 g/mol, XLogP of 4.66, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-4-yl]propanoic acid is sourced from PubChem (CID 129242725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).