(5R,7S)-5,7-dimethyl-N-[1-[4-(trifluoromethyl)pyrimidin-2-yl]cyclopropyl]-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide

C17H18F3N5O2 — CID 146111231

IUPAC(5R,7S)-5,7-dimethyl-N-[1-[4-(trifluoromethyl)pyrimidin-2-yl]cyclopropyl]-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
SMILESC[C@@H]1Cc2c(C(=O)NC3(c4nccc(C(F)(F)F)n4)CC3)n[nH]c2[C@H](C)O1
InChIInChI=1S/C17H18F3N5O2/c1-8-7-10-12(9(2)27-8)24-25-13(10)14(26)23-16(4-5-16)15-21-6-3-11(22-15)17(18,19)20/h3,6,8-9H,4-5,7H2,1-2H3,(H,23,26)(H,24,25)/t8-,9+/m1/s1
InChIKeyAAKVBXDRXCNCPN-BDAKNGLRSA-N
MW381.36 g/mol
LogP2.66
Rot. Bonds3

About (5R,7S)-5,7-dimethyl-N-[1-[4-(trifluoromethyl)pyrimidin-2-yl]cyclopropyl]-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide

(5R,7S)-5,7-dimethyl-N-[1-[4-(trifluoromethyl)pyrimidin-2-yl]cyclopropyl]-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide (PubChem CID 146111231) has the molecular formula C17H18F3N5O2 and a molecular weight of 381.36 g/mol. Its IUPAC name is (5R,7S)-5,7-dimethyl-N-[1-[4-(trifluoromethyl)pyrimidin-2-yl]cyclopropyl]-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide.

Molecular Properties

Compound Name(5R,7S)-5,7-dimethyl-N-[1-[4-(trifluoromethyl)pyrimidin-2-yl]cyclopropyl]-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
PubChem CID146111231
Molecular FormulaC17H18F3N5O2
Molecular Weight381.36 g/mol
Exact Mass381.14
IUPAC Name(5R,7S)-5,7-dimethyl-N-[1-[4-(trifluoromethyl)pyrimidin-2-yl]cyclopropyl]-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
SMILESC[C@@H]1Cc2c(C(=O)NC3(c4nccc(C(F)(F)F)n4)CC3)n[nH]c2[C@H](C)O1
InChIInChI=1S/C17H18F3N5O2/c1-8-7-10-12(9(2)27-8)24-25-13(10)14(26)23-16(4-5-16)15-21-6-3-11(22-15)17(18,19)20/h3,6,8-9H,4-5,7H2,1-2H3,(H,23,26)(H,24,25)/t8-,9+/m1/s1
InChIKeyAAKVBXDRXCNCPN-BDAKNGLRSA-N
XLogP2.66
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.36
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (5R,7S)-5,7-dimethyl-N-[1-[4-(trifluoromethyl)pyrimidin-2-yl]cyclopropyl]-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,7S)-5,7-dimethyl-N-[1-[4-(trifluoromethyl)pyrimidin-2-yl]cyclopropyl]-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide?
The IUPAC name of (5R,7S)-5,7-dimethyl-N-[1-[4-(trifluoromethyl)pyrimidin-2-yl]cyclopropyl]-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide (CID 146111231) is (5R,7S)-5,7-dimethyl-N-[1-[4-(trifluoromethyl)pyrimidin-2-yl]cyclopropyl]-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide.
What is the SMILES notation for (5R,7S)-5,7-dimethyl-N-[1-[4-(trifluoromethyl)pyrimidin-2-yl]cyclopropyl]-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide?
The canonical SMILES for (5R,7S)-5,7-dimethyl-N-[1-[4-(trifluoromethyl)pyrimidin-2-yl]cyclopropyl]-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide is C[C@@H]1Cc2c(C(=O)NC3(c4nccc(C(F)(F)F)n4)CC3)n[nH]c2[C@H](C)O1.
What is the InChIKey of (5R,7S)-5,7-dimethyl-N-[1-[4-(trifluoromethyl)pyrimidin-2-yl]cyclopropyl]-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide?
The InChIKey is AAKVBXDRXCNCPN-BDAKNGLRSA-N. The full InChI is InChI=1S/C17H18F3N5O2/c1-8-7-10-12(9(2)27-8)24-25-13(10)14(26)23-16(4-5-16)15-21-6-3-11(22-15)17(18,19)20/h3,6,8-9H,4-5,7H2,1-2H3,(H,23,26)(H,24,25)/t8-,9+/m1/s1.
What are the key properties of (5R,7S)-5,7-dimethyl-N-[1-[4-(trifluoromethyl)pyrimidin-2-yl]cyclopropyl]-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide?
(5R,7S)-5,7-dimethyl-N-[1-[4-(trifluoromethyl)pyrimidin-2-yl]cyclopropyl]-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide has a molecular weight of 381.36 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-5,7-dimethyl-N-[1-[4-(trifluoromethyl)pyrimidin-2-yl]cyclopropyl]-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide is sourced from PubChem (CID 146111231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).