N-[(1R,3S)-3-[(2,6-difluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-indazole-5-carboxamide

C28H26F2N6O2 — CID 57410181

IUPACN-[(1R,3S)-3-[(2,6-difluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-indazole-5-carboxamide
SMILESCc1nc2ccc(-c3n[nH]c4ccc(C(=O)N[C@@H]5CCC[C@](O)(Cc6c(F)cccc6F)C5)cc34)cn2n1
InChIInChI=1S/C28H26F2N6O2/c1-16-31-25-10-8-18(15-36(25)35-16)26-20-12-17(7-9-24(20)33-34-26)27(37)32-19-4-3-11-28(38,13-19)14-21-22(29)5-2-6-23(21)30/h2,5-10,12,15,19,38H,3-4,11,13-14H2,1H3,(H,32,37)(H,33,34)/t19-,28-/m1/s1
InChIKeyZZGSZJXYYLVOPY-WHLCRQNOSA-N
MW516.55 g/mol
LogP4.51
Rot. Bonds5

About N-[(1R,3S)-3-[(2,6-difluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-indazole-5-carboxamide

N-[(1R,3S)-3-[(2,6-difluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-indazole-5-carboxamide (PubChem CID 57410181) has the molecular formula C28H26F2N6O2 and a molecular weight of 516.55 g/mol. Its IUPAC name is N-[(1R,3S)-3-[(2,6-difluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-indazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1R,3S)-3-[(2,6-difluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-indazole-5-carboxamide
PubChem CID57410181
Molecular FormulaC28H26F2N6O2
Molecular Weight516.55 g/mol
Exact Mass516.21
IUPAC NameN-[(1R,3S)-3-[(2,6-difluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-indazole-5-carboxamide
SMILESCc1nc2ccc(-c3n[nH]c4ccc(C(=O)N[C@@H]5CCC[C@](O)(Cc6c(F)cccc6F)C5)cc34)cn2n1
InChIInChI=1S/C28H26F2N6O2/c1-16-31-25-10-8-18(15-36(25)35-16)26-20-12-17(7-9-24(20)33-34-26)27(37)32-19-4-3-11-28(38,13-19)14-21-22(29)5-2-6-23(21)30/h2,5-10,12,15,19,38H,3-4,11,13-14H2,1H3,(H,32,37)(H,33,34)/t19-,28-/m1/s1
InChIKeyZZGSZJXYYLVOPY-WHLCRQNOSA-N
XLogP4.51
TPSA108.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.55
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(1R,3S)-3-[(2,6-difluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-indazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-[(2,6-difluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-indazole-5-carboxamide?
The IUPAC name of N-[(1R,3S)-3-[(2,6-difluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-indazole-5-carboxamide (CID 57410181) is N-[(1R,3S)-3-[(2,6-difluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-indazole-5-carboxamide.
What is the SMILES notation for N-[(1R,3S)-3-[(2,6-difluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-indazole-5-carboxamide?
The canonical SMILES for N-[(1R,3S)-3-[(2,6-difluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-indazole-5-carboxamide is Cc1nc2ccc(-c3n[nH]c4ccc(C(=O)N[C@@H]5CCC[C@](O)(Cc6c(F)cccc6F)C5)cc34)cn2n1.
What is the InChIKey of N-[(1R,3S)-3-[(2,6-difluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-indazole-5-carboxamide?
The InChIKey is ZZGSZJXYYLVOPY-WHLCRQNOSA-N. The full InChI is InChI=1S/C28H26F2N6O2/c1-16-31-25-10-8-18(15-36(25)35-16)26-20-12-17(7-9-24(20)33-34-26)27(37)32-19-4-3-11-28(38,13-19)14-21-22(29)5-2-6-23(21)30/h2,5-10,12,15,19,38H,3-4,11,13-14H2,1H3,(H,32,37)(H,33,34)/t19-,28-/m1/s1.
What are the key properties of N-[(1R,3S)-3-[(2,6-difluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-indazole-5-carboxamide?
N-[(1R,3S)-3-[(2,6-difluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-indazole-5-carboxamide has a molecular weight of 516.55 g/mol, XLogP of 4.51, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S)-3-[(2,6-difluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-indazole-5-carboxamide is sourced from PubChem (CID 57410181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).