(4aS,5aR)-N-[1-(azetidin-3-yl)pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide

C16H18F2N6O — CID 167190125

IUPAC(4aS,5aR)-N-[1-(azetidin-3-yl)pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide
SMILESC[C@@]12Cc3[nH]nc(C(=O)Nc4cnn(C5CNC5)c4)c3C[C@@H]1C2(F)F
InChIInChI=1S/C16H18F2N6O/c1-15-3-11-10(2-12(15)16(15,17)18)13(23-22-11)14(25)21-8-4-20-24(7-8)9-5-19-6-9/h4,7,9,12,19H,2-3,5-6H2,1H3,(H,21,25)(H,22,23)/t12-,15+/m0/s1
InChIKeyCAFLXGQAAVAQKD-SWLSCSKDSA-N
MW348.36 g/mol
LogP1.37
Rot. Bonds3

About (4aS,5aR)-N-[1-(azetidin-3-yl)pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide

(4aS,5aR)-N-[1-(azetidin-3-yl)pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide (PubChem CID 167190125) has the molecular formula C16H18F2N6O and a molecular weight of 348.36 g/mol. Its IUPAC name is (4aS,5aR)-N-[1-(azetidin-3-yl)pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide.

Molecular Properties

Compound Name(4aS,5aR)-N-[1-(azetidin-3-yl)pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide
PubChem CID167190125
Molecular FormulaC16H18F2N6O
Molecular Weight348.36 g/mol
Exact Mass348.15
IUPAC Name(4aS,5aR)-N-[1-(azetidin-3-yl)pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide
SMILESC[C@@]12Cc3[nH]nc(C(=O)Nc4cnn(C5CNC5)c4)c3C[C@@H]1C2(F)F
InChIInChI=1S/C16H18F2N6O/c1-15-3-11-10(2-12(15)16(15,17)18)13(23-22-11)14(25)21-8-4-20-24(7-8)9-5-19-6-9/h4,7,9,12,19H,2-3,5-6H2,1H3,(H,21,25)(H,22,23)/t12-,15+/m0/s1
InChIKeyCAFLXGQAAVAQKD-SWLSCSKDSA-N
XLogP1.37
TPSA87.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-cyclobutylpyrazol-4-yl)-5-fluoro-5,6,6-trimethyl-4,7-dihydro-1H-indazole-3-carboxamide
CID 166112907
N-(1-cyclobutylpyrazol-4-yl)-5-fluoro-5,6,6-trimethyl-4,7-dihydro-1H-indazole-3-carboxamide;ethane
CID 166112906
(4aS,5aR)-N-[1-[1-[[1-[4-[[(3R)-2,6-dioxopiperidin-3-yl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide
CID 175819479
(4aS,5aR)-5,5-difluoro-5a-methyl-N-(4-piperidin-4-ylphenyl)-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide
CID 166113181
(4aS,5aR)-N-[1-[1-[4-[[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]oxy]cyclohexanecarbonyl]piperidin-4-yl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide
CID 175819440
(4aS,5aR)-N-[1-[4-[[4-[[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide
CID 175819394
5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxylic acid
CID 90036831
(4aS)-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxylic acid;ethane
CID 166113355
(4aS,5aR)-N-[1-[[1-[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]azetidine-3-carbonyl]azetidin-3-yl]methyl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide
CID 166112579
(4aS,5aR)-N-[1-[[1-[1-[4-(2,4-dioxopyrimidin-1-yl)phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide
CID 171063393
N-[1-(azetidin-3-yl)pyrazol-4-yl]acetamide;hydrochloride
CID 142434812
(4aS,5aR)-N-[1-[(S)-[1-[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]azetidine-3-carbonyl]azetidin-3-yl]-phenylmethyl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide
CID 166112407

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR)-N-[1-(azetidin-3-yl)pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide?
The IUPAC name of (4aS,5aR)-N-[1-(azetidin-3-yl)pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide (CID 167190125) is (4aS,5aR)-N-[1-(azetidin-3-yl)pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide.
What is the SMILES notation for (4aS,5aR)-N-[1-(azetidin-3-yl)pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide?
The canonical SMILES for (4aS,5aR)-N-[1-(azetidin-3-yl)pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide is C[C@@]12Cc3[nH]nc(C(=O)Nc4cnn(C5CNC5)c4)c3C[C@@H]1C2(F)F.
What is the InChIKey of (4aS,5aR)-N-[1-(azetidin-3-yl)pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide?
The InChIKey is CAFLXGQAAVAQKD-SWLSCSKDSA-N. The full InChI is InChI=1S/C16H18F2N6O/c1-15-3-11-10(2-12(15)16(15,17)18)13(23-22-11)14(25)21-8-4-20-24(7-8)9-5-19-6-9/h4,7,9,12,19H,2-3,5-6H2,1H3,(H,21,25)(H,22,23)/t12-,15+/m0/s1.
What are the key properties of (4aS,5aR)-N-[1-(azetidin-3-yl)pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide?
(4aS,5aR)-N-[1-(azetidin-3-yl)pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide has a molecular weight of 348.36 g/mol, XLogP of 1.37, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aR)-N-[1-(azetidin-3-yl)pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide is sourced from PubChem (CID 167190125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).