(1R,2R,3S,5R)-6,6-dimethyl-2-[[2-[(1-methylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[3.1.1]heptane-3-carboxamide

C19H24F3N7O — CID 68779704

IUPAC(1R,2R,3S,5R)-6,6-dimethyl-2-[[2-[(1-methylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[3.1.1]heptane-3-carboxamide
SMILESCn1cc(Nc2ncc(C(F)(F)F)c(N[C@H]3[C@@H](C(N)=O)C[C@H]4C[C@@H]3C4(C)C)n2)cn1
InChIInChI=1S/C19H24F3N7O/c1-18(2)9-4-11(15(23)30)14(12(18)5-9)27-16-13(19(20,21)22)7-24-17(28-16)26-10-6-25-29(3)8-10/h6-9,11-12,14H,4-5H2,1-3H3,(H2,23,30)(H2,24,26,27,28)/t9-,11-,12-,14-/m0/s1
InChIKeyYLJVNDQEACKRKQ-HVTMNAMFSA-N
MW423.44 g/mol
LogP2.92
Rot. Bonds5

About (1R,2R,3S,5R)-6,6-dimethyl-2-[[2-[(1-methylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[3.1.1]heptane-3-carboxamide

(1R,2R,3S,5R)-6,6-dimethyl-2-[[2-[(1-methylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[3.1.1]heptane-3-carboxamide (PubChem CID 68779704) has the molecular formula C19H24F3N7O and a molecular weight of 423.44 g/mol. Its IUPAC name is (1R,2R,3S,5R)-6,6-dimethyl-2-[[2-[(1-methylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[3.1.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,2R,3S,5R)-6,6-dimethyl-2-[[2-[(1-methylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[3.1.1]heptane-3-carboxamide
PubChem CID68779704
Molecular FormulaC19H24F3N7O
Molecular Weight423.44 g/mol
Exact Mass423.20
IUPAC Name(1R,2R,3S,5R)-6,6-dimethyl-2-[[2-[(1-methylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[3.1.1]heptane-3-carboxamide
SMILESCn1cc(Nc2ncc(C(F)(F)F)c(N[C@H]3[C@@H](C(N)=O)C[C@H]4C[C@@H]3C4(C)C)n2)cn1
InChIInChI=1S/C19H24F3N7O/c1-18(2)9-4-11(15(23)30)14(12(18)5-9)27-16-13(19(20,21)22)7-24-17(28-16)26-10-6-25-29(3)8-10/h6-9,11-12,14H,4-5H2,1-3H3,(H2,23,30)(H2,24,26,27,28)/t9-,11-,12-,14-/m0/s1
InChIKeyYLJVNDQEACKRKQ-HVTMNAMFSA-N
XLogP2.92
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (1R,2R,3S,5R)-6,6-dimethyl-2-[[2-[(1-methylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[3.1.1]heptane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,5R)-6,6-dimethyl-2-[[2-[(1-methylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[3.1.1]heptane-3-carboxamide?
The IUPAC name of (1R,2R,3S,5R)-6,6-dimethyl-2-[[2-[(1-methylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[3.1.1]heptane-3-carboxamide (CID 68779704) is (1R,2R,3S,5R)-6,6-dimethyl-2-[[2-[(1-methylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[3.1.1]heptane-3-carboxamide.
What is the SMILES notation for (1R,2R,3S,5R)-6,6-dimethyl-2-[[2-[(1-methylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[3.1.1]heptane-3-carboxamide?
The canonical SMILES for (1R,2R,3S,5R)-6,6-dimethyl-2-[[2-[(1-methylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[3.1.1]heptane-3-carboxamide is Cn1cc(Nc2ncc(C(F)(F)F)c(N[C@H]3[C@@H](C(N)=O)C[C@H]4C[C@@H]3C4(C)C)n2)cn1.
What is the InChIKey of (1R,2R,3S,5R)-6,6-dimethyl-2-[[2-[(1-methylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[3.1.1]heptane-3-carboxamide?
The InChIKey is YLJVNDQEACKRKQ-HVTMNAMFSA-N. The full InChI is InChI=1S/C19H24F3N7O/c1-18(2)9-4-11(15(23)30)14(12(18)5-9)27-16-13(19(20,21)22)7-24-17(28-16)26-10-6-25-29(3)8-10/h6-9,11-12,14H,4-5H2,1-3H3,(H2,23,30)(H2,24,26,27,28)/t9-,11-,12-,14-/m0/s1.
What are the key properties of (1R,2R,3S,5R)-6,6-dimethyl-2-[[2-[(1-methylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[3.1.1]heptane-3-carboxamide?
(1R,2R,3S,5R)-6,6-dimethyl-2-[[2-[(1-methylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[3.1.1]heptane-3-carboxamide has a molecular weight of 423.44 g/mol, XLogP of 2.92, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,5R)-6,6-dimethyl-2-[[2-[(1-methylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[3.1.1]heptane-3-carboxamide is sourced from PubChem (CID 68779704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).