5-[[(1R,2S)-2-hydroxycyclohexyl]amino]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C18H20F3N7O2 — CID 122181637

IUPAC5-[[(1R,2S)-2-hydroxycyclohexyl]amino]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCC[C@@H]4O)nc23)c(C(F)(F)F)n1
InChIInChI=1S/C18H20F3N7O2/c1-27-9-12(15(26-27)18(19,20)21)24-17(30)10-8-22-28-7-6-14(25-16(10)28)23-11-4-2-3-5-13(11)29/h6-9,11,13,29H,2-5H2,1H3,(H,23,25)(H,24,30)/t11-,13+/m1/s1
InChIKeyFVLMUMYNWDFCJC-YPMHNXCESA-N
MW423.40 g/mol
LogP2.45
Rot. Bonds4

About 5-[[(1R,2S)-2-hydroxycyclohexyl]amino]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

5-[[(1R,2S)-2-hydroxycyclohexyl]amino]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 122181637) has the molecular formula C18H20F3N7O2 and a molecular weight of 423.40 g/mol. Its IUPAC name is 5-[[(1R,2S)-2-hydroxycyclohexyl]amino]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name5-[[(1R,2S)-2-hydroxycyclohexyl]amino]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID122181637
Molecular FormulaC18H20F3N7O2
Molecular Weight423.40 g/mol
Exact Mass423.16
IUPAC Name5-[[(1R,2S)-2-hydroxycyclohexyl]amino]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCC[C@@H]4O)nc23)c(C(F)(F)F)n1
InChIInChI=1S/C18H20F3N7O2/c1-27-9-12(15(26-27)18(19,20)21)24-17(30)10-8-22-28-7-6-14(25-16(10)28)23-11-4-2-3-5-13(11)29/h6-9,11,13,29H,2-5H2,1H3,(H,23,25)(H,24,30)/t11-,13+/m1/s1
InChIKeyFVLMUMYNWDFCJC-YPMHNXCESA-N
XLogP2.45
TPSA109.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.40
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1R,2S)-2-hydroxycyclohexyl]amino]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 5-[[(1R,2S)-2-hydroxycyclohexyl]amino]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 122181637) is 5-[[(1R,2S)-2-hydroxycyclohexyl]amino]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 5-[[(1R,2S)-2-hydroxycyclohexyl]amino]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 5-[[(1R,2S)-2-hydroxycyclohexyl]amino]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCC[C@@H]4O)nc23)c(C(F)(F)F)n1.
What is the InChIKey of 5-[[(1R,2S)-2-hydroxycyclohexyl]amino]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is FVLMUMYNWDFCJC-YPMHNXCESA-N. The full InChI is InChI=1S/C18H20F3N7O2/c1-27-9-12(15(26-27)18(19,20)21)24-17(30)10-8-22-28-7-6-14(25-16(10)28)23-11-4-2-3-5-13(11)29/h6-9,11,13,29H,2-5H2,1H3,(H,23,25)(H,24,30)/t11-,13+/m1/s1.
What are the key properties of 5-[[(1R,2S)-2-hydroxycyclohexyl]amino]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
5-[[(1R,2S)-2-hydroxycyclohexyl]amino]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 423.40 g/mol, XLogP of 2.45, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R,2S)-2-hydroxycyclohexyl]amino]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 122181637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).