5-[(3,3-difluoropiperidine-1-carbonyl)amino]-1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide

C29H27F6N7O5 — CID 118322389

IUPAC5-[(3,3-difluoropiperidine-1-carbonyl)amino]-1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2F)c2ccc(NC(=O)N3CCCC(F)(F)C3)cc12
InChIInChI=1S/C29H27F6N7O5/c30-23-17(3-1-4-21(23)47-29(33,34)35)38-26(45)20-10-14-9-19(14)42(20)22(43)12-41-18-6-5-15(11-16(18)24(39-41)25(36)44)37-27(46)40-8-2-7-28(31,32)13-40/h1,3-6,11,14,19-20H,2,7-10,12-13H2,(H2,36,44)(H,37,46)(H,38,45)/t14-,19-,20+/m1/s1
InChIKeyJZBPJSDLPJMCLL-XMCHAPAWSA-N
MW667.57 g/mol
LogP4.06
Rot. Bonds7

About 5-[(3,3-difluoropiperidine-1-carbonyl)amino]-1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide

5-[(3,3-difluoropiperidine-1-carbonyl)amino]-1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 118322389) has the molecular formula C29H27F6N7O5 and a molecular weight of 667.57 g/mol. Its IUPAC name is 5-[(3,3-difluoropiperidine-1-carbonyl)amino]-1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

Compound Name5-[(3,3-difluoropiperidine-1-carbonyl)amino]-1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide
PubChem CID118322389
Molecular FormulaC29H27F6N7O5
Molecular Weight667.57 g/mol
Exact Mass667.20
IUPAC Name5-[(3,3-difluoropiperidine-1-carbonyl)amino]-1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2F)c2ccc(NC(=O)N3CCCC(F)(F)C3)cc12
InChIInChI=1S/C29H27F6N7O5/c30-23-17(3-1-4-21(23)47-29(33,34)35)38-26(45)20-10-14-9-19(14)42(20)22(43)12-41-18-6-5-15(11-16(18)24(39-41)25(36)44)37-27(46)40-8-2-7-28(31,32)13-40/h1,3-6,11,14,19-20H,2,7-10,12-13H2,(H2,36,44)(H,37,46)(H,38,45)/t14-,19-,20+/m1/s1
InChIKeyJZBPJSDLPJMCLL-XMCHAPAWSA-N
XLogP4.06
TPSA151.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.57
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-[(3,3-difluoropiperidine-1-carbonyl)amino]-1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,3-difluoropiperidine-1-carbonyl)amino]-1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide?
The IUPAC name of 5-[(3,3-difluoropiperidine-1-carbonyl)amino]-1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide (CID 118322389) is 5-[(3,3-difluoropiperidine-1-carbonyl)amino]-1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide.
What is the SMILES notation for 5-[(3,3-difluoropiperidine-1-carbonyl)amino]-1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide?
The canonical SMILES for 5-[(3,3-difluoropiperidine-1-carbonyl)amino]-1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2F)c2ccc(NC(=O)N3CCCC(F)(F)C3)cc12.
What is the InChIKey of 5-[(3,3-difluoropiperidine-1-carbonyl)amino]-1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide?
The InChIKey is JZBPJSDLPJMCLL-XMCHAPAWSA-N. The full InChI is InChI=1S/C29H27F6N7O5/c30-23-17(3-1-4-21(23)47-29(33,34)35)38-26(45)20-10-14-9-19(14)42(20)22(43)12-41-18-6-5-15(11-16(18)24(39-41)25(36)44)37-27(46)40-8-2-7-28(31,32)13-40/h1,3-6,11,14,19-20H,2,7-10,12-13H2,(H2,36,44)(H,37,46)(H,38,45)/t14-,19-,20+/m1/s1.
What are the key properties of 5-[(3,3-difluoropiperidine-1-carbonyl)amino]-1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide?
5-[(3,3-difluoropiperidine-1-carbonyl)amino]-1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 667.57 g/mol, XLogP of 4.06, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,3-difluoropiperidine-1-carbonyl)amino]-1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 118322389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).