3-[2-[(5S)-4-amino-2-[6-chloro-1-[(2-fluoro-3-methylphenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoic acid

C30H27ClFN7O3S — CID 129242873

IUPAC3-[2-[(5S)-4-amino-2-[6-chloro-1-[(2-fluoro-3-methylphenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoic acid
SMILESCc1cccc(Cn2nc(-c3nc(N)c4c(n3)NC(=O)[C@@]4(C)c3nc(CC(C)(C)C(=O)O)cs3)c3ccc(Cl)cc32)c1F
InChIInChI=1S/C30H27ClFN7O3S/c1-14-6-5-7-15(21(14)32)12-39-19-10-16(31)8-9-18(19)22(38-39)25-35-23(33)20-24(36-25)37-26(40)30(20,4)27-34-17(13-43-27)11-29(2,3)28(41)42/h5-10,13H,11-12H2,1-4H3,(H,41,42)(H3,33,35,36,37,40)/t30-/m0/s1
InChIKeyUPSDDYREODHSGZ-PMERELPUSA-N
MW620.11 g/mol
LogP5.59
Rot. Bonds7

About 3-[2-[(5S)-4-amino-2-[6-chloro-1-[(2-fluoro-3-methylphenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoic acid

3-[2-[(5S)-4-amino-2-[6-chloro-1-[(2-fluoro-3-methylphenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoic acid (PubChem CID 129242873) has the molecular formula C30H27ClFN7O3S and a molecular weight of 620.11 g/mol. Its IUPAC name is 3-[2-[(5S)-4-amino-2-[6-chloro-1-[(2-fluoro-3-methylphenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[2-[(5S)-4-amino-2-[6-chloro-1-[(2-fluoro-3-methylphenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoic acid
PubChem CID129242873
Molecular FormulaC30H27ClFN7O3S
Molecular Weight620.11 g/mol
Exact Mass619.16
IUPAC Name3-[2-[(5S)-4-amino-2-[6-chloro-1-[(2-fluoro-3-methylphenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoic acid
SMILESCc1cccc(Cn2nc(-c3nc(N)c4c(n3)NC(=O)[C@@]4(C)c3nc(CC(C)(C)C(=O)O)cs3)c3ccc(Cl)cc32)c1F
InChIInChI=1S/C30H27ClFN7O3S/c1-14-6-5-7-15(21(14)32)12-39-19-10-16(31)8-9-18(19)22(38-39)25-35-23(33)20-24(36-25)37-26(40)30(20,4)27-34-17(13-43-27)11-29(2,3)28(41)42/h5-10,13H,11-12H2,1-4H3,(H,41,42)(H3,33,35,36,37,40)/t30-/m0/s1
InChIKeyUPSDDYREODHSGZ-PMERELPUSA-N
XLogP5.59
TPSA148.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.11
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(5S)-4-amino-2-[6-chloro-1-[(2-fluoro-3-methylphenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[2-[(5S)-4-amino-2-[6-chloro-1-[(2-fluoro-3-methylphenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoic acid (CID 129242873) is 3-[2-[(5S)-4-amino-2-[6-chloro-1-[(2-fluoro-3-methylphenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[2-[(5S)-4-amino-2-[6-chloro-1-[(2-fluoro-3-methylphenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[2-[(5S)-4-amino-2-[6-chloro-1-[(2-fluoro-3-methylphenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoic acid is Cc1cccc(Cn2nc(-c3nc(N)c4c(n3)NC(=O)[C@@]4(C)c3nc(CC(C)(C)C(=O)O)cs3)c3ccc(Cl)cc32)c1F.
What is the InChIKey of 3-[2-[(5S)-4-amino-2-[6-chloro-1-[(2-fluoro-3-methylphenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoic acid?
The InChIKey is UPSDDYREODHSGZ-PMERELPUSA-N. The full InChI is InChI=1S/C30H27ClFN7O3S/c1-14-6-5-7-15(21(14)32)12-39-19-10-16(31)8-9-18(19)22(38-39)25-35-23(33)20-24(36-25)37-26(40)30(20,4)27-34-17(13-43-27)11-29(2,3)28(41)42/h5-10,13H,11-12H2,1-4H3,(H,41,42)(H3,33,35,36,37,40)/t30-/m0/s1.
What are the key properties of 3-[2-[(5S)-4-amino-2-[6-chloro-1-[(2-fluoro-3-methylphenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoic acid?
3-[2-[(5S)-4-amino-2-[6-chloro-1-[(2-fluoro-3-methylphenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoic acid has a molecular weight of 620.11 g/mol, XLogP of 5.59, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(5S)-4-amino-2-[6-chloro-1-[(2-fluoro-3-methylphenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 129242873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).