N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)pyrimidine-5-carboxamide

C33H32F4N8O2 — CID 67386810

IUPACN-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)nc1)c1cnc(N2CCC(c3ccccc3)CC2)nc1C(F)(F)F
InChIInChI=1S/C33H32F4N8O2/c34-26-8-4-5-9-27(26)41-32(47)45-18-16-43(17-19-45)28-11-10-24(20-38-28)40-30(46)25-21-39-31(42-29(25)33(35,36)37)44-14-12-23(13-15-44)22-6-2-1-3-7-22/h1-11,20-21,23H,12-19H2,(H,40,46)(H,41,47)
InChIKeyPTMJWSVRXVUANA-UHFFFAOYSA-N
MW648.67 g/mol
LogP6.02
Rot. Bonds6

About N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)pyrimidine-5-carboxamide

N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)pyrimidine-5-carboxamide (PubChem CID 67386810) has the molecular formula C33H32F4N8O2 and a molecular weight of 648.67 g/mol. Its IUPAC name is N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
PubChem CID67386810
Molecular FormulaC33H32F4N8O2
Molecular Weight648.67 g/mol
Exact Mass648.26
IUPAC NameN-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)nc1)c1cnc(N2CCC(c3ccccc3)CC2)nc1C(F)(F)F
InChIInChI=1S/C33H32F4N8O2/c34-26-8-4-5-9-27(26)41-32(47)45-18-16-43(17-19-45)28-11-10-24(20-38-28)40-30(46)25-21-39-31(42-29(25)33(35,36)37)44-14-12-23(13-15-44)22-6-2-1-3-7-22/h1-11,20-21,23H,12-19H2,(H,40,46)(H,41,47)
InChIKeyPTMJWSVRXVUANA-UHFFFAOYSA-N
XLogP6.02
TPSA106.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.67
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Flumatinib
CID 46848036
N-(4-methyl-3-(1-methyl-7-(6-methylpyridin-3-ylamino)-2-oxo-1,2-dihydropyrimido(4,5-d)pyrimidin-3(4H)-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 11478363
N-[3-[7-[[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]amino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 137348835
6-Cyclopropyl-3-(pyrimidin-5-ylamino)-pyridine-2-carboxylic acid [4-(3,3-difluoro-pyrrolidine-1-carbonyl)-pyridin-3-yl]-amide
CID 54760567
6-Cyclopropyl-3-(pyrimidin-5-ylamino)-pyridine-2-carboxylic acid [4-(3-oxo-piperazine-1-carbonyl)-pyridin-3-yl]-amide
CID 54760570
6-cyclopropyl-N-[2-(dimethylcarbamoyl)-4-fluorophenyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
CID 58548188
6-cyclopropyl-N-[2-(dimethylcarbamoyl)-4,5-difluorophenyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
CID 58548242
6-cyclopropyl-N-[2-(dimethylcarbamoyl)-3,4-difluorophenyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
CID 58548248
6-cyclopropyl-N-[2-(dimethylcarbamoyl)-6-fluorophenyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
CID 58548255
6-cyclopropyl-N-[6-(dimethylcarbamoyl)-2,3-difluorophenyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
CID 58548286
6-cyclopropyl-N-[2-(dimethylcarbamoyl)-5-fluorophenyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
CID 58548382
6-Cyclopropyl-3-(pyrimidin-5-ylamino)-pyridine-2-carboxylic acid [4-(3,3-difluoro-azetidine-1-carbonyl)-pyridin-3-yl]-amide
CID 70116466

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The IUPAC name of N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)pyrimidine-5-carboxamide (CID 67386810) is N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The canonical SMILES for N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)pyrimidine-5-carboxamide is O=C(Nc1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)nc1)c1cnc(N2CCC(c3ccccc3)CC2)nc1C(F)(F)F.
What is the InChIKey of N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The InChIKey is PTMJWSVRXVUANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F4N8O2/c34-26-8-4-5-9-27(26)41-32(47)45-18-16-43(17-19-45)28-11-10-24(20-38-28)40-30(46)25-21-39-31(42-29(25)33(35,36)37)44-14-12-23(13-15-44)22-6-2-1-3-7-22/h1-11,20-21,23H,12-19H2,(H,40,46)(H,41,47).
What are the key properties of N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)pyrimidine-5-carboxamide?
N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)pyrimidine-5-carboxamide has a molecular weight of 648.67 g/mol, XLogP of 6.02, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 67386810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).