(1R,2S,3R,4S)-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide

C17H20F3N7O — CID 70690992

IUPAC(1R,2S,3R,4S)-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide
SMILESCn1cc(Nc2ncc(C(F)(F)F)c(N[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3C(N)=O)n2)cn1
InChIInChI=1S/C17H20F3N7O/c1-27-7-10(5-23-27)24-16-22-6-11(17(18,19)20)15(26-16)25-13-9-3-2-8(4-9)12(13)14(21)28/h5-9,12-13H,2-4H2,1H3,(H2,21,28)(H2,22,24,25,26)/t8-,9+,12+,13-/m1/s1
InChIKeyQZOGIXIGMUOFQB-FIDNZITISA-N
MW395.39 g/mol
LogP2.28
Rot. Bonds5

About (1R,2S,3R,4S)-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide

(1R,2S,3R,4S)-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 70690992) has the molecular formula C17H20F3N7O and a molecular weight of 395.39 g/mol. Its IUPAC name is (1R,2S,3R,4S)-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,3R,4S)-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID70690992
Molecular FormulaC17H20F3N7O
Molecular Weight395.39 g/mol
Exact Mass395.17
IUPAC Name(1R,2S,3R,4S)-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide
SMILESCn1cc(Nc2ncc(C(F)(F)F)c(N[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3C(N)=O)n2)cn1
InChIInChI=1S/C17H20F3N7O/c1-27-7-10(5-23-27)24-16-22-6-11(17(18,19)20)15(26-16)25-13-9-3-2-8(4-9)12(13)14(21)28/h5-9,12-13H,2-4H2,1H3,(H2,21,28)(H2,22,24,25,26)/t8-,9+,12+,13-/m1/s1
InChIKeyQZOGIXIGMUOFQB-FIDNZITISA-N
XLogP2.28
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (1R,2S,3R,4S)-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide 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

(1R,2S,3R,4S)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide
CID 68782417
(1S,2S,3R,4R)-3-[[2-[[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 68780115
(1R,2R,3S,4S)-3-[[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 68778354
(1S,2R,3S,4R)-3-[[5-chloro-2-[[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide
CID 68785928
N-cyclopropyl-3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 75304551
(2S,3S)-3-[[2-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylbicyclo[2.2.2]octane-2-carboxamide
CID 123910993
[3-[[2-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-bicyclo[2.2.2]octanyl] hydrogen carbonate
CID 66730720
2-chloro-N-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-4-amine
CID 156636551
4-N-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)-5-chloro-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 118390103
5-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-sulfonamide
CID 145273489
4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 174917876
(1S,2R,3S,4R)-3-[[5-chloro-2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 68781562

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S)-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1R,2S,3R,4S)-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide (CID 70690992) is (1R,2S,3R,4S)-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1R,2S,3R,4S)-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,2S,3R,4S)-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide is Cn1cc(Nc2ncc(C(F)(F)F)c(N[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3C(N)=O)n2)cn1.
What is the InChIKey of (1R,2S,3R,4S)-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is QZOGIXIGMUOFQB-FIDNZITISA-N. The full InChI is InChI=1S/C17H20F3N7O/c1-27-7-10(5-23-27)24-16-22-6-11(17(18,19)20)15(26-16)25-13-9-3-2-8(4-9)12(13)14(21)28/h5-9,12-13H,2-4H2,1H3,(H2,21,28)(H2,22,24,25,26)/t8-,9+,12+,13-/m1/s1.
What are the key properties of (1R,2S,3R,4S)-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide?
(1R,2S,3R,4S)-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 395.39 g/mol, XLogP of 2.28, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S)-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 70690992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).