(5R,7S)-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide

C16H23F2N3O3 — CID 146111365

IUPAC(5R,7S)-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
SMILESC[C@@H]1Cc2c(C(=O)NCC3(O)CCC(F)(F)CC3)n[nH]c2[C@H](C)O1
InChIInChI=1S/C16H23F2N3O3/c1-9-7-11-12(10(2)24-9)20-21-13(11)14(22)19-8-15(23)3-5-16(17,18)6-4-15/h9-10,23H,3-8H2,1-2H3,(H,19,22)(H,20,21)/t9-,10+/m1/s1
InChIKeyKFRZDCSHRNABMT-ZJUUUORDSA-N
MW343.37 g/mol
LogP2.10
Rot. Bonds3

About (5R,7S)-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide

(5R,7S)-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide (PubChem CID 146111365) has the molecular formula C16H23F2N3O3 and a molecular weight of 343.37 g/mol. Its IUPAC name is (5R,7S)-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide.

Molecular Properties

Compound Name(5R,7S)-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
PubChem CID146111365
Molecular FormulaC16H23F2N3O3
Molecular Weight343.37 g/mol
Exact Mass343.17
IUPAC Name(5R,7S)-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
SMILESC[C@@H]1Cc2c(C(=O)NCC3(O)CCC(F)(F)CC3)n[nH]c2[C@H](C)O1
InChIInChI=1S/C16H23F2N3O3/c1-9-7-11-12(10(2)24-9)20-21-13(11)14(22)19-8-15(23)3-5-16(17,18)6-4-15/h9-10,23H,3-8H2,1-2H3,(H,19,22)(H,20,21)/t9-,10+/m1/s1
InChIKeyKFRZDCSHRNABMT-ZJUUUORDSA-N
XLogP2.10
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.37
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(5R,7S)-N-[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
CID 146111593
(5R,7S)-N-(3-cyclopropylprop-2-ynyl)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
CID 154799425
(5R,7S)-N-[1-(1,1-difluoroethyl)cyclopropyl]-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
CID 146102167
(5R,7S)-5,7-dimethyl-N-[(3,5,6-trimethylpyrazin-2-yl)methyl]-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
CID 154802631
(5R,7S)-N-(3,3-difluorocyclobutyl)-N,5,7-trimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
CID 146101839
(5R,7S)-N-[1-(2-hydroxyethyl)cyclopentyl]-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
CID 146115516
(5R,7S)-5,7-dimethyl-N-(1H-pyrazol-5-ylmethyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
CID 146102507
(5R,7S)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
CID 146101569
(5S,7R)-5,7-dimethyl-N-(2-methylpropyl)-N-propan-2-yl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
CID 146115242
(5R,7S)-5,7-dimethyl-N-[[2-(trifluoromethyl)phenyl]methyl]-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
CID 146105146
(5S,7R)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
CID 146115146
(5R,7S)-5,7-dimethyl-N-[2-[(5-methyl-2-pyridinyl)amino]ethyl]-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
CID 146111463

Frequently Asked Questions

What is the IUPAC name of (5R,7S)-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide?
The IUPAC name of (5R,7S)-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide (CID 146111365) is (5R,7S)-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide.
What is the SMILES notation for (5R,7S)-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide?
The canonical SMILES for (5R,7S)-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide is C[C@@H]1Cc2c(C(=O)NCC3(O)CCC(F)(F)CC3)n[nH]c2[C@H](C)O1.
What is the InChIKey of (5R,7S)-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide?
The InChIKey is KFRZDCSHRNABMT-ZJUUUORDSA-N. The full InChI is InChI=1S/C16H23F2N3O3/c1-9-7-11-12(10(2)24-9)20-21-13(11)14(22)19-8-15(23)3-5-16(17,18)6-4-15/h9-10,23H,3-8H2,1-2H3,(H,19,22)(H,20,21)/t9-,10+/m1/s1.
What are the key properties of (5R,7S)-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide?
(5R,7S)-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide has a molecular weight of 343.37 g/mol, XLogP of 2.10, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide is sourced from PubChem (CID 146111365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).