(2S,3S)-2-[[6-[1-(2-carboxypropan-2-yl)pyrazol-4-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[3.3.1]nonane-3-carboxylic acid

C28H29F2N7O4 — CID 138746362

IUPAC(2S,3S)-2-[[6-[1-(2-carboxypropan-2-yl)pyrazol-4-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[3.3.1]nonane-3-carboxylic acid
SMILESCC(C)(C(=O)O)n1cc(-c2nc(-c3c[nH]c4ncc(F)cc34)nc(N[C@H]3C4CCCC(C4)C[C@@H]3C(=O)O)c2F)cn1
InChIInChI=1S/C28H29F2N7O4/c1-28(2,27(40)41)37-12-15(9-33-37)22-20(30)25(34-21-14-5-3-4-13(6-14)7-18(21)26(38)39)36-24(35-22)19-11-32-23-17(19)8-16(29)10-31-23/h8-14,18,21H,3-7H2,1-2H3,(H,31,32)(H,38,39)(H,40,41)(H,34,35,36)/t13?,14?,18-,21-/m0/s1
InChIKeyWYYXFEWNJJXLDX-RXMVWMHSSA-N
MW565.58 g/mol
LogP4.67
Rot. Bonds7

About (2S,3S)-2-[[6-[1-(2-carboxypropan-2-yl)pyrazol-4-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[3.3.1]nonane-3-carboxylic acid

(2S,3S)-2-[[6-[1-(2-carboxypropan-2-yl)pyrazol-4-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[3.3.1]nonane-3-carboxylic acid (PubChem CID 138746362) has the molecular formula C28H29F2N7O4 and a molecular weight of 565.58 g/mol. Its IUPAC name is (2S,3S)-2-[[6-[1-(2-carboxypropan-2-yl)pyrazol-4-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[3.3.1]nonane-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[6-[1-(2-carboxypropan-2-yl)pyrazol-4-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[3.3.1]nonane-3-carboxylic acid
PubChem CID138746362
Molecular FormulaC28H29F2N7O4
Molecular Weight565.58 g/mol
Exact Mass565.22
IUPAC Name(2S,3S)-2-[[6-[1-(2-carboxypropan-2-yl)pyrazol-4-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[3.3.1]nonane-3-carboxylic acid
SMILESCC(C)(C(=O)O)n1cc(-c2nc(-c3c[nH]c4ncc(F)cc34)nc(N[C@H]3C4CCCC(C4)C[C@@H]3C(=O)O)c2F)cn1
InChIInChI=1S/C28H29F2N7O4/c1-28(2,27(40)41)37-12-15(9-33-37)22-20(30)25(34-21-14-5-3-4-13(6-14)7-18(21)26(38)39)36-24(35-22)19-11-32-23-17(19)8-16(29)10-31-23/h8-14,18,21H,3-7H2,1-2H3,(H,31,32)(H,38,39)(H,40,41)(H,34,35,36)/t13?,14?,18-,21-/m0/s1
InChIKeyWYYXFEWNJJXLDX-RXMVWMHSSA-N
XLogP4.67
TPSA158.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.58
LogP ≤ 54.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S,3S)-2-[[6-[1-(2-carboxypropan-2-yl)pyrazol-4-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[3.3.1]nonane-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[6-[1-(2-carboxypropan-2-yl)pyrazol-4-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[3.3.1]nonane-3-carboxylic acid?
The IUPAC name of (2S,3S)-2-[[6-[1-(2-carboxypropan-2-yl)pyrazol-4-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[3.3.1]nonane-3-carboxylic acid (CID 138746362) is (2S,3S)-2-[[6-[1-(2-carboxypropan-2-yl)pyrazol-4-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[3.3.1]nonane-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-2-[[6-[1-(2-carboxypropan-2-yl)pyrazol-4-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[3.3.1]nonane-3-carboxylic acid?
The canonical SMILES for (2S,3S)-2-[[6-[1-(2-carboxypropan-2-yl)pyrazol-4-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[3.3.1]nonane-3-carboxylic acid is CC(C)(C(=O)O)n1cc(-c2nc(-c3c[nH]c4ncc(F)cc34)nc(N[C@H]3C4CCCC(C4)C[C@@H]3C(=O)O)c2F)cn1.
What is the InChIKey of (2S,3S)-2-[[6-[1-(2-carboxypropan-2-yl)pyrazol-4-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[3.3.1]nonane-3-carboxylic acid?
The InChIKey is WYYXFEWNJJXLDX-RXMVWMHSSA-N. The full InChI is InChI=1S/C28H29F2N7O4/c1-28(2,27(40)41)37-12-15(9-33-37)22-20(30)25(34-21-14-5-3-4-13(6-14)7-18(21)26(38)39)36-24(35-22)19-11-32-23-17(19)8-16(29)10-31-23/h8-14,18,21H,3-7H2,1-2H3,(H,31,32)(H,38,39)(H,40,41)(H,34,35,36)/t13?,14?,18-,21-/m0/s1.
What are the key properties of (2S,3S)-2-[[6-[1-(2-carboxypropan-2-yl)pyrazol-4-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[3.3.1]nonane-3-carboxylic acid?
(2S,3S)-2-[[6-[1-(2-carboxypropan-2-yl)pyrazol-4-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[3.3.1]nonane-3-carboxylic acid has a molecular weight of 565.58 g/mol, XLogP of 4.67, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[6-[1-(2-carboxypropan-2-yl)pyrazol-4-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[3.3.1]nonane-3-carboxylic acid is sourced from PubChem (CID 138746362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).