N-[5-[(2,6-difluorophenyl)methyl]-1-ethylpiperidin-3-yl]-3-(2-methylindazol-5-yl)-1H-indazole-5-carboxamide

C30H30F2N6O — CID 56591269

IUPACN-[5-[(2,6-difluorophenyl)methyl]-1-ethylpiperidin-3-yl]-3-(2-methylindazol-5-yl)-1H-indazole-5-carboxamide
SMILESCCN1CC(Cc2c(F)cccc2F)CC(NC(=O)c2ccc3[nH]nc(-c4ccc5nn(C)cc5c4)c3c2)C1
InChIInChI=1S/C30H30F2N6O/c1-3-38-15-18(12-23-25(31)5-4-6-26(23)32)11-22(17-38)33-30(39)20-8-10-28-24(14-20)29(35-34-28)19-7-9-27-21(13-19)16-37(2)36-27/h4-10,13-14,16,18,22H,3,11-12,15,17H2,1-2H3,(H,33,39)(H,34,35)
InChIKeyCTHQUTHHHNLCMC-UHFFFAOYSA-N
MW528.61 g/mol
LogP5.08
Rot. Bonds6

About N-[5-[(2,6-difluorophenyl)methyl]-1-ethylpiperidin-3-yl]-3-(2-methylindazol-5-yl)-1H-indazole-5-carboxamide

N-[5-[(2,6-difluorophenyl)methyl]-1-ethylpiperidin-3-yl]-3-(2-methylindazol-5-yl)-1H-indazole-5-carboxamide (PubChem CID 56591269) has the molecular formula C30H30F2N6O and a molecular weight of 528.61 g/mol. Its IUPAC name is N-[5-[(2,6-difluorophenyl)methyl]-1-ethylpiperidin-3-yl]-3-(2-methylindazol-5-yl)-1H-indazole-5-carboxamide.

Molecular Properties

Compound NameN-[5-[(2,6-difluorophenyl)methyl]-1-ethylpiperidin-3-yl]-3-(2-methylindazol-5-yl)-1H-indazole-5-carboxamide
PubChem CID56591269
Molecular FormulaC30H30F2N6O
Molecular Weight528.61 g/mol
Exact Mass528.24
IUPAC NameN-[5-[(2,6-difluorophenyl)methyl]-1-ethylpiperidin-3-yl]-3-(2-methylindazol-5-yl)-1H-indazole-5-carboxamide
SMILESCCN1CC(Cc2c(F)cccc2F)CC(NC(=O)c2ccc3[nH]nc(-c4ccc5nn(C)cc5c4)c3c2)C1
InChIInChI=1S/C30H30F2N6O/c1-3-38-15-18(12-23-25(31)5-4-6-26(23)32)11-22(17-38)33-30(39)20-8-10-28-24(14-20)29(35-34-28)19-7-9-27-21(13-19)16-37(2)36-27/h4-10,13-14,16,18,22H,3,11-12,15,17H2,1-2H3,(H,33,39)(H,34,35)
InChIKeyCTHQUTHHHNLCMC-UHFFFAOYSA-N
XLogP5.08
TPSA78.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.61
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(2,6-difluorophenyl)methyl]-1-ethylpiperidin-3-yl]-3-(2-methylindazol-5-yl)-1H-indazole-5-carboxamide?
The IUPAC name of N-[5-[(2,6-difluorophenyl)methyl]-1-ethylpiperidin-3-yl]-3-(2-methylindazol-5-yl)-1H-indazole-5-carboxamide (CID 56591269) is N-[5-[(2,6-difluorophenyl)methyl]-1-ethylpiperidin-3-yl]-3-(2-methylindazol-5-yl)-1H-indazole-5-carboxamide.
What is the SMILES notation for N-[5-[(2,6-difluorophenyl)methyl]-1-ethylpiperidin-3-yl]-3-(2-methylindazol-5-yl)-1H-indazole-5-carboxamide?
The canonical SMILES for N-[5-[(2,6-difluorophenyl)methyl]-1-ethylpiperidin-3-yl]-3-(2-methylindazol-5-yl)-1H-indazole-5-carboxamide is CCN1CC(Cc2c(F)cccc2F)CC(NC(=O)c2ccc3[nH]nc(-c4ccc5nn(C)cc5c4)c3c2)C1.
What is the InChIKey of N-[5-[(2,6-difluorophenyl)methyl]-1-ethylpiperidin-3-yl]-3-(2-methylindazol-5-yl)-1H-indazole-5-carboxamide?
The InChIKey is CTHQUTHHHNLCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F2N6O/c1-3-38-15-18(12-23-25(31)5-4-6-26(23)32)11-22(17-38)33-30(39)20-8-10-28-24(14-20)29(35-34-28)19-7-9-27-21(13-19)16-37(2)36-27/h4-10,13-14,16,18,22H,3,11-12,15,17H2,1-2H3,(H,33,39)(H,34,35).
What are the key properties of N-[5-[(2,6-difluorophenyl)methyl]-1-ethylpiperidin-3-yl]-3-(2-methylindazol-5-yl)-1H-indazole-5-carboxamide?
N-[5-[(2,6-difluorophenyl)methyl]-1-ethylpiperidin-3-yl]-3-(2-methylindazol-5-yl)-1H-indazole-5-carboxamide has a molecular weight of 528.61 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2,6-difluorophenyl)methyl]-1-ethylpiperidin-3-yl]-3-(2-methylindazol-5-yl)-1H-indazole-5-carboxamide is sourced from PubChem (CID 56591269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).