(2S,3S)-3-[[2-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

C24H21F3N6O2 — CID 145401964

IUPAC(2S,3S)-3-[[2-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(C(F)(F)F)cc23)nc2cccnc12
InChIInChI=1S/C24H21F3N6O2/c25-24(26,27)13-8-14-15(10-30-20(14)29-9-13)21-31-16-2-1-7-28-19(16)22(33-21)32-18-12-5-3-11(4-6-12)17(18)23(34)35/h1-2,7-12,17-18H,3-6H2,(H,29,30)(H,34,35)(H,31,32,33)/t11?,12?,17-,18-/m0/s1
InChIKeyXGXKHYKGGLXKNQ-DFYNNNJYSA-N
MW482.47 g/mol
LogP4.89
Rot. Bonds4

About (2S,3S)-3-[[2-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

(2S,3S)-3-[[2-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 145401964) has the molecular formula C24H21F3N6O2 and a molecular weight of 482.47 g/mol. Its IUPAC name is (2S,3S)-3-[[2-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-[[2-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID145401964
Molecular FormulaC24H21F3N6O2
Molecular Weight482.47 g/mol
Exact Mass482.17
IUPAC Name(2S,3S)-3-[[2-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(C(F)(F)F)cc23)nc2cccnc12
InChIInChI=1S/C24H21F3N6O2/c25-24(26,27)13-8-14-15(10-30-20(14)29-9-13)21-31-16-2-1-7-28-19(16)22(33-21)32-18-12-5-3-11(4-6-12)17(18)23(34)35/h1-2,7-12,17-18H,3-6H2,(H,29,30)(H,34,35)(H,31,32,33)/t11?,12?,17-,18-/m0/s1
InChIKeyXGXKHYKGGLXKNQ-DFYNNNJYSA-N
XLogP4.89
TPSA116.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.47
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S,3S)-3-[[2-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-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

Related Compounds

Pimodivir
CID 67286591
(2~{S},3~{S})-3-[[5-fluoranyl-2-(5-fluoranyl-1~{H}-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 57385622
(2S,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 130303748
(2S,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 67285742
(2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 145401954
(2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 155562598
2-[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyridin-2-yl]-3-azaspiro[5.5]undecan-9-yl]acetic acid
CID 56603116
2-[4-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyridin-2-yl]phenyl]cyclohexyl]acetic acid
CID 56959088
3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyridin-2-yl]-3-azaspiro[5.5]undecane-9-carboxylic acid
CID 68046818
2-[4-[1-[5-(5-methyl-1H-imidazo[4,5-b]pyridin-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid
CID 71110422
2-[4-[1-[5-[6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]pyridin-2-yl]piperidin-4-yl]oxycyclohexyl]acetic acid
CID 71110423
(2S,3S)-3-[[5-fluoro-2-(7-fluoro-5-methyl-1H-indol-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 130303870

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[[2-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of (2S,3S)-3-[[2-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 145401964) is (2S,3S)-3-[[2-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-[[2-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for (2S,3S)-3-[[2-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(C(F)(F)F)cc23)nc2cccnc12.
What is the InChIKey of (2S,3S)-3-[[2-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is XGXKHYKGGLXKNQ-DFYNNNJYSA-N. The full InChI is InChI=1S/C24H21F3N6O2/c25-24(26,27)13-8-14-15(10-30-20(14)29-9-13)21-31-16-2-1-7-28-19(16)22(33-21)32-18-12-5-3-11(4-6-12)17(18)23(34)35/h1-2,7-12,17-18H,3-6H2,(H,29,30)(H,34,35)(H,31,32,33)/t11?,12?,17-,18-/m0/s1.
What are the key properties of (2S,3S)-3-[[2-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
(2S,3S)-3-[[2-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 482.47 g/mol, XLogP of 4.89, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[[2-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 145401964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).