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

C21H24F2N4O — CID 166113181

IUPAC(4aS,5aR)-5,5-difluoro-5a-methyl-N-(4-piperidin-4-ylphenyl)-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide
SMILESC[C@@]12Cc3[nH]nc(C(=O)Nc4ccc(C5CCNCC5)cc4)c3C[C@@H]1C2(F)F
InChIInChI=1S/C21H24F2N4O/c1-20-11-16-15(10-17(20)21(20,22)23)18(27-26-16)19(28)25-14-4-2-12(3-5-14)13-6-8-24-9-7-13/h2-5,13,17,24H,6-11H2,1H3,(H,25,28)(H,26,27)/t17-,20+/m0/s1
InChIKeyGBEHVKKNFOMRFV-FXAWDEMLSA-N
MW386.45 g/mol
LogP3.50
Rot. Bonds3

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

(4aS,5aR)-5,5-difluoro-5a-methyl-N-(4-piperidin-4-ylphenyl)-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide (PubChem CID 166113181) has the molecular formula C21H24F2N4O and a molecular weight of 386.45 g/mol. Its IUPAC name is (4aS,5aR)-5,5-difluoro-5a-methyl-N-(4-piperidin-4-ylphenyl)-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide.

Molecular Properties

Compound Name(4aS,5aR)-5,5-difluoro-5a-methyl-N-(4-piperidin-4-ylphenyl)-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide
PubChem CID166113181
Molecular FormulaC21H24F2N4O
Molecular Weight386.45 g/mol
Exact Mass386.19
IUPAC Name(4aS,5aR)-5,5-difluoro-5a-methyl-N-(4-piperidin-4-ylphenyl)-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide
SMILESC[C@@]12Cc3[nH]nc(C(=O)Nc4ccc(C5CCNCC5)cc4)c3C[C@@H]1C2(F)F
InChIInChI=1S/C21H24F2N4O/c1-20-11-16-15(10-17(20)21(20,22)23)18(27-26-16)19(28)25-14-4-2-12(3-5-14)13-6-8-24-9-7-13/h2-5,13,17,24H,6-11H2,1H3,(H,25,28)(H,26,27)/t17-,20+/m0/s1
InChIKeyGBEHVKKNFOMRFV-FXAWDEMLSA-N
XLogP3.50
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aS,5aR)-5,5-difluoro-5a-methyl-N-(4-piperidin-4-ylphenyl)-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide?
The IUPAC name of (4aS,5aR)-5,5-difluoro-5a-methyl-N-(4-piperidin-4-ylphenyl)-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide (CID 166113181) is (4aS,5aR)-5,5-difluoro-5a-methyl-N-(4-piperidin-4-ylphenyl)-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide.
What is the SMILES notation for (4aS,5aR)-5,5-difluoro-5a-methyl-N-(4-piperidin-4-ylphenyl)-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide?
The canonical SMILES for (4aS,5aR)-5,5-difluoro-5a-methyl-N-(4-piperidin-4-ylphenyl)-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide is C[C@@]12Cc3[nH]nc(C(=O)Nc4ccc(C5CCNCC5)cc4)c3C[C@@H]1C2(F)F.
What is the InChIKey of (4aS,5aR)-5,5-difluoro-5a-methyl-N-(4-piperidin-4-ylphenyl)-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide?
The InChIKey is GBEHVKKNFOMRFV-FXAWDEMLSA-N. The full InChI is InChI=1S/C21H24F2N4O/c1-20-11-16-15(10-17(20)21(20,22)23)18(27-26-16)19(28)25-14-4-2-12(3-5-14)13-6-8-24-9-7-13/h2-5,13,17,24H,6-11H2,1H3,(H,25,28)(H,26,27)/t17-,20+/m0/s1.
What are the key properties of (4aS,5aR)-5,5-difluoro-5a-methyl-N-(4-piperidin-4-ylphenyl)-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide?
(4aS,5aR)-5,5-difluoro-5a-methyl-N-(4-piperidin-4-ylphenyl)-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide has a molecular weight of 386.45 g/mol, XLogP of 3.50, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aR)-5,5-difluoro-5a-methyl-N-(4-piperidin-4-ylphenyl)-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide is sourced from PubChem (CID 166113181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).