N-[(3R)-1-[1-(2,6-difluorophenyl)-2-(dimethylamino)-2-oxoethyl]piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide

C28H28F2N6O2 — CID 70652586

IUPACN-[(3R)-1-[1-(2,6-difluorophenyl)-2-(dimethylamino)-2-oxoethyl]piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide
SMILESCN(C)C(=O)C(c1c(F)cccc1F)N1CCC[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccncc4)c3c2)C1
InChIInChI=1S/C28H28F2N6O2/c1-35(2)28(38)26(24-21(29)6-3-7-22(24)30)36-14-4-5-19(16-36)32-27(37)18-8-9-23-20(15-18)25(34-33-23)17-10-12-31-13-11-17/h3,6-13,15,19,26H,4-5,14,16H2,1-2H3,(H,32,37)(H,33,34)/t19-,26?/m1/s1
InChIKeyOFRCFEZHHOBJSH-ICCFGIFFSA-N
MW518.57 g/mol
LogP3.93
Rot. Bonds6

About N-[(3R)-1-[1-(2,6-difluorophenyl)-2-(dimethylamino)-2-oxoethyl]piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide

N-[(3R)-1-[1-(2,6-difluorophenyl)-2-(dimethylamino)-2-oxoethyl]piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide (PubChem CID 70652586) has the molecular formula C28H28F2N6O2 and a molecular weight of 518.57 g/mol. Its IUPAC name is N-[(3R)-1-[1-(2,6-difluorophenyl)-2-(dimethylamino)-2-oxoethyl]piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-[1-(2,6-difluorophenyl)-2-(dimethylamino)-2-oxoethyl]piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide
PubChem CID70652586
Molecular FormulaC28H28F2N6O2
Molecular Weight518.57 g/mol
Exact Mass518.22
IUPAC NameN-[(3R)-1-[1-(2,6-difluorophenyl)-2-(dimethylamino)-2-oxoethyl]piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide
SMILESCN(C)C(=O)C(c1c(F)cccc1F)N1CCC[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccncc4)c3c2)C1
InChIInChI=1S/C28H28F2N6O2/c1-35(2)28(38)26(24-21(29)6-3-7-22(24)30)36-14-4-5-19(16-36)32-27(37)18-8-9-23-20(15-18)25(34-33-23)17-10-12-31-13-11-17/h3,6-13,15,19,26H,4-5,14,16H2,1-2H3,(H,32,37)(H,33,34)/t19-,26?/m1/s1
InChIKeyOFRCFEZHHOBJSH-ICCFGIFFSA-N
XLogP3.93
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.57
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3R)-1-[2-(dimethylamino)-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-yl]-3-pyridin-4-yl-1-tritylindazole-5-carboxamide
CID 67996347
N-[1-[(2-fluoro-6-methylphenyl)methyl]azepan-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide
CID 70652288
N-[1-[(3-fluoro-2-pyridinyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
CID 163429179
3-(2-ethyl-4-pyridinyl)-N-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-1H-indazole-5-carboxamide
CID 56591375
N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(methylcarbamoyl)piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide
CID 70652372
N-[4-[2-(3-fluorophenyl)ethyl]-1,4-oxazepan-6-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide
CID 70652274
3-(1-benzofuran-5-yl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1H-indazole-5-carboxamide
CID 70652885
N-[1-(1-benzothiophen-2-ylmethyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
CID 123840975
N-[(3R,6S)-6-[cyclopropyl(methyl)carbamoyl]-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
CID 56591316
3-(3,4-dihydropyridin-4-yl)-N-[1-[1-(2-fluorophenyl)-2-oxopropyl]piperidin-3-yl]-2H-indazole-5-carboxamide
CID 123527837
N-[(3R,6S)-6-(diethylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
CID 56591380
methyl 4-[(2S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-1H-indazole-5-carbonyl]amino]piperidine-2-carbonyl]piperazine-1-carboxylate
CID 70652345

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[1-(2,6-difluorophenyl)-2-(dimethylamino)-2-oxoethyl]piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide?
The IUPAC name of N-[(3R)-1-[1-(2,6-difluorophenyl)-2-(dimethylamino)-2-oxoethyl]piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide (CID 70652586) is N-[(3R)-1-[1-(2,6-difluorophenyl)-2-(dimethylamino)-2-oxoethyl]piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide.
What is the SMILES notation for N-[(3R)-1-[1-(2,6-difluorophenyl)-2-(dimethylamino)-2-oxoethyl]piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide?
The canonical SMILES for N-[(3R)-1-[1-(2,6-difluorophenyl)-2-(dimethylamino)-2-oxoethyl]piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide is CN(C)C(=O)C(c1c(F)cccc1F)N1CCC[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccncc4)c3c2)C1.
What is the InChIKey of N-[(3R)-1-[1-(2,6-difluorophenyl)-2-(dimethylamino)-2-oxoethyl]piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide?
The InChIKey is OFRCFEZHHOBJSH-ICCFGIFFSA-N. The full InChI is InChI=1S/C28H28F2N6O2/c1-35(2)28(38)26(24-21(29)6-3-7-22(24)30)36-14-4-5-19(16-36)32-27(37)18-8-9-23-20(15-18)25(34-33-23)17-10-12-31-13-11-17/h3,6-13,15,19,26H,4-5,14,16H2,1-2H3,(H,32,37)(H,33,34)/t19-,26?/m1/s1.
What are the key properties of N-[(3R)-1-[1-(2,6-difluorophenyl)-2-(dimethylamino)-2-oxoethyl]piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide?
N-[(3R)-1-[1-(2,6-difluorophenyl)-2-(dimethylamino)-2-oxoethyl]piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide has a molecular weight of 518.57 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[1-(2,6-difluorophenyl)-2-(dimethylamino)-2-oxoethyl]piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide is sourced from PubChem (CID 70652586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).