N-[(3R,5S)-1-[(2,6-difluorophenyl)methyl]-5-(trifluoromethyl)piperidin-3-yl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide

C29H33F5N6O — CID 91970817

IUPACN-[(3R,5S)-1-[(2,6-difluorophenyl)methyl]-5-(trifluoromethyl)piperidin-3-yl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
SMILESCn1cc2cc(C3NNC4CCC(C(=O)N[C@@H]5C[C@H](C(F)(F)F)CN(Cc6c(F)cccc6F)C5)CC43)ccc2n1
InChIInChI=1S/C29H33F5N6O/c1-39-12-18-9-16(5-7-25(18)38-39)27-21-10-17(6-8-26(21)36-37-27)28(41)35-20-11-19(29(32,33)34)13-40(14-20)15-22-23(30)3-2-4-24(22)31/h2-5,7,9,12,17,19-21,26-27,36-37H,6,8,10-11,13-15H2,1H3,(H,35,41)/t17?,19-,20+,21?,26?,27?/m0/s1
InChIKeyDBODZOULNIWKHP-NIYATTJISA-N
MW576.61 g/mol
LogP4.35
Rot. Bonds5

About N-[(3R,5S)-1-[(2,6-difluorophenyl)methyl]-5-(trifluoromethyl)piperidin-3-yl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide

N-[(3R,5S)-1-[(2,6-difluorophenyl)methyl]-5-(trifluoromethyl)piperidin-3-yl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (PubChem CID 91970817) has the molecular formula C29H33F5N6O and a molecular weight of 576.61 g/mol. Its IUPAC name is N-[(3R,5S)-1-[(2,6-difluorophenyl)methyl]-5-(trifluoromethyl)piperidin-3-yl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3R,5S)-1-[(2,6-difluorophenyl)methyl]-5-(trifluoromethyl)piperidin-3-yl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
PubChem CID91970817
Molecular FormulaC29H33F5N6O
Molecular Weight576.61 g/mol
Exact Mass576.26
IUPAC NameN-[(3R,5S)-1-[(2,6-difluorophenyl)methyl]-5-(trifluoromethyl)piperidin-3-yl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
SMILESCn1cc2cc(C3NNC4CCC(C(=O)N[C@@H]5C[C@H](C(F)(F)F)CN(Cc6c(F)cccc6F)C5)CC43)ccc2n1
InChIInChI=1S/C29H33F5N6O/c1-39-12-18-9-16(5-7-25(18)38-39)27-21-10-17(6-8-26(21)36-37-27)28(41)35-20-11-19(29(32,33)34)13-40(14-20)15-22-23(30)3-2-4-24(22)31/h2-5,7,9,12,17,19-21,26-27,36-37H,6,8,10-11,13-15H2,1H3,(H,35,41)/t17?,19-,20+,21?,26?,27?/m0/s1
InChIKeyDBODZOULNIWKHP-NIYATTJISA-N
XLogP4.35
TPSA74.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.61
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,5S)-1-[(2,6-difluorophenyl)methyl]-5-(trifluoromethyl)piperidin-3-yl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The IUPAC name of N-[(3R,5S)-1-[(2,6-difluorophenyl)methyl]-5-(trifluoromethyl)piperidin-3-yl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (CID 91970817) is N-[(3R,5S)-1-[(2,6-difluorophenyl)methyl]-5-(trifluoromethyl)piperidin-3-yl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide.
What is the SMILES notation for N-[(3R,5S)-1-[(2,6-difluorophenyl)methyl]-5-(trifluoromethyl)piperidin-3-yl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The canonical SMILES for N-[(3R,5S)-1-[(2,6-difluorophenyl)methyl]-5-(trifluoromethyl)piperidin-3-yl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide is Cn1cc2cc(C3NNC4CCC(C(=O)N[C@@H]5C[C@H](C(F)(F)F)CN(Cc6c(F)cccc6F)C5)CC43)ccc2n1.
What is the InChIKey of N-[(3R,5S)-1-[(2,6-difluorophenyl)methyl]-5-(trifluoromethyl)piperidin-3-yl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The InChIKey is DBODZOULNIWKHP-NIYATTJISA-N. The full InChI is InChI=1S/C29H33F5N6O/c1-39-12-18-9-16(5-7-25(18)38-39)27-21-10-17(6-8-26(21)36-37-27)28(41)35-20-11-19(29(32,33)34)13-40(14-20)15-22-23(30)3-2-4-24(22)31/h2-5,7,9,12,17,19-21,26-27,36-37H,6,8,10-11,13-15H2,1H3,(H,35,41)/t17?,19-,20+,21?,26?,27?/m0/s1.
What are the key properties of N-[(3R,5S)-1-[(2,6-difluorophenyl)methyl]-5-(trifluoromethyl)piperidin-3-yl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
N-[(3R,5S)-1-[(2,6-difluorophenyl)methyl]-5-(trifluoromethyl)piperidin-3-yl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide has a molecular weight of 576.61 g/mol, XLogP of 4.35, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,5S)-1-[(2,6-difluorophenyl)methyl]-5-(trifluoromethyl)piperidin-3-yl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide is sourced from PubChem (CID 91970817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).