5-[(3,3-difluoropiperidine-1-carbonyl)amino]-1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide

C28H26F7N7O5 — CID 118322467

IUPAC5-[(3,3-difluoropiperidine-1-carbonyl)amino]-1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2F)c2ccc(NC(=O)N3CCCC(F)(F)C3)cc12
InChIInChI=1S/C28H26F7N7O5/c29-14-9-19(25(45)38-17-3-1-4-20(22(17)30)47-28(33,34)35)41(11-14)21(43)12-42-18-6-5-15(10-16(18)23(39-42)24(36)44)37-26(46)40-8-2-7-27(31,32)13-40/h1,3-6,10,14,19H,2,7-9,11-13H2,(H2,36,44)(H,37,46)(H,38,45)/t14-,19+/m1/s1
InChIKeyJRCYFNBALTXFCZ-KUHUBIRLSA-N
MW673.55 g/mol
LogP4.01
Rot. Bonds7

About 5-[(3,3-difluoropiperidine-1-carbonyl)amino]-1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide

5-[(3,3-difluoropiperidine-1-carbonyl)amino]-1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 118322467) has the molecular formula C28H26F7N7O5 and a molecular weight of 673.55 g/mol. Its IUPAC name is 5-[(3,3-difluoropiperidine-1-carbonyl)amino]-1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

Compound Name5-[(3,3-difluoropiperidine-1-carbonyl)amino]-1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
PubChem CID118322467
Molecular FormulaC28H26F7N7O5
Molecular Weight673.55 g/mol
Exact Mass673.19
IUPAC Name5-[(3,3-difluoropiperidine-1-carbonyl)amino]-1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2F)c2ccc(NC(=O)N3CCCC(F)(F)C3)cc12
InChIInChI=1S/C28H26F7N7O5/c29-14-9-19(25(45)38-17-3-1-4-20(22(17)30)47-28(33,34)35)41(11-14)21(43)12-42-18-6-5-15(10-16(18)23(39-42)24(36)44)37-26(46)40-8-2-7-27(31,32)13-40/h1,3-6,10,14,19H,2,7-9,11-13H2,(H2,36,44)(H,37,46)(H,38,45)/t14-,19+/m1/s1
InChIKeyJRCYFNBALTXFCZ-KUHUBIRLSA-N
XLogP4.01
TPSA151.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500673.55
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,3-difluoropiperidine-1-carbonyl)amino]-1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
The IUPAC name of 5-[(3,3-difluoropiperidine-1-carbonyl)amino]-1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide (CID 118322467) is 5-[(3,3-difluoropiperidine-1-carbonyl)amino]-1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide.
What is the SMILES notation for 5-[(3,3-difluoropiperidine-1-carbonyl)amino]-1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
The canonical SMILES for 5-[(3,3-difluoropiperidine-1-carbonyl)amino]-1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2C[C@H](F)C[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-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
The InChIKey is JRCYFNBALTXFCZ-KUHUBIRLSA-N. The full InChI is InChI=1S/C28H26F7N7O5/c29-14-9-19(25(45)38-17-3-1-4-20(22(17)30)47-28(33,34)35)41(11-14)21(43)12-42-18-6-5-15(10-16(18)23(39-42)24(36)44)37-26(46)40-8-2-7-27(31,32)13-40/h1,3-6,10,14,19H,2,7-9,11-13H2,(H2,36,44)(H,37,46)(H,38,45)/t14-,19+/m1/s1.
What are the key properties of 5-[(3,3-difluoropiperidine-1-carbonyl)amino]-1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
5-[(3,3-difluoropiperidine-1-carbonyl)amino]-1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 673.55 g/mol, XLogP of 4.01, 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-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 118322467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).