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

C14H19F2N3O3 — CID 146111593

IUPAC(5R,7S)-N-[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
SMILESC[C@@H]1Cc2c(C(=O)NC3(CO)CC(F)(F)C3)n[nH]c2[C@H](C)O1
InChIInChI=1S/C14H19F2N3O3/c1-7-3-9-10(8(2)22-7)18-19-11(9)12(21)17-13(6-20)4-14(15,16)5-13/h7-8,20H,3-6H2,1-2H3,(H,17,21)(H,18,19)/t7-,8+/m1/s1
InChIKeyDWTHFFGBPAHJMX-SFYZADRCSA-N
MW315.32 g/mol
LogP1.32
Rot. Bonds3

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

(5R,7S)-N-[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide (PubChem CID 146111593) has the molecular formula C14H19F2N3O3 and a molecular weight of 315.32 g/mol. Its IUPAC name is (5R,7S)-N-[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide.

Molecular Properties

Compound Name(5R,7S)-N-[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
PubChem CID146111593
Molecular FormulaC14H19F2N3O3
Molecular Weight315.32 g/mol
Exact Mass315.14
IUPAC Name(5R,7S)-N-[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
SMILESC[C@@H]1Cc2c(C(=O)NC3(CO)CC(F)(F)C3)n[nH]c2[C@H](C)O1
InChIInChI=1S/C14H19F2N3O3/c1-7-3-9-10(8(2)22-7)18-19-11(9)12(21)17-13(6-20)4-14(15,16)5-13/h7-8,20H,3-6H2,1-2H3,(H,17,21)(H,18,19)/t7-,8+/m1/s1
InChIKeyDWTHFFGBPAHJMX-SFYZADRCSA-N
XLogP1.32
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(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)-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
CID 146111365
(5R,7S)-N-[1-(1,1-difluoroethyl)cyclopropyl]-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
CID 146102167
[(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[4-(hydroxymethyl)-4-(propan-2-ylamino)piperidin-1-yl]methanone
CID 146111282
(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-cyclopropylprop-2-ynyl)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
CID 154799425
(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)-5,7-dimethyl-N-(oxan-4-yl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
CID 146115156
(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)-5,7-dimethyl-N-[(6-methyl-2-pyridinyl)methyl]-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
CID 146102519
(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
(5R,7S)-N-[(3-cyclobutyl-1H-pyrazol-5-yl)methyl]-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
CID 146111564

Frequently Asked Questions

What is the IUPAC name of (5R,7S)-N-[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide?
The IUPAC name of (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) is (5R,7S)-N-[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide.
What is the SMILES notation for (5R,7S)-N-[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide?
The canonical SMILES for (5R,7S)-N-[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide is C[C@@H]1Cc2c(C(=O)NC3(CO)CC(F)(F)C3)n[nH]c2[C@H](C)O1.
What is the InChIKey of (5R,7S)-N-[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide?
The InChIKey is DWTHFFGBPAHJMX-SFYZADRCSA-N. The full InChI is InChI=1S/C14H19F2N3O3/c1-7-3-9-10(8(2)22-7)18-19-11(9)12(21)17-13(6-20)4-14(15,16)5-13/h7-8,20H,3-6H2,1-2H3,(H,17,21)(H,18,19)/t7-,8+/m1/s1.
What are the key properties of (5R,7S)-N-[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide?
(5R,7S)-N-[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide has a molecular weight of 315.32 g/mol, XLogP of 1.32, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-N-[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide is sourced from PubChem (CID 146111593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).