6-[4-[(4-fluorophenyl)methylsulfonyl]-2-(trifluoromethyl)piperazin-1-yl]-4-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]piperidin-2-one

C27H29F4N7O3S — CID 163200982

IUPAC6-[4-[(4-fluorophenyl)methylsulfonyl]-2-(trifluoromethyl)piperazin-1-yl]-4-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]piperidin-2-one
SMILESCc1nccc(Nc2cc(C3CC(=O)NC(N4CCN(S(=O)(=O)Cc5ccc(F)cc5)CC4C(F)(F)F)C3)ccn2)n1
InChIInChI=1S/C27H29F4N7O3S/c1-17-32-9-7-23(34-17)35-24-12-19(6-8-33-24)20-13-25(36-26(39)14-20)38-11-10-37(15-22(38)27(29,30)31)42(40,41)16-18-2-4-21(28)5-3-18/h2-9,12,20,22,25H,10-11,13-16H2,1H3,(H,36,39)(H,32,33,34,35)
InChIKeyBRRYMJRGMUZGQW-UHFFFAOYSA-N
MW607.63 g/mol
LogP3.46
Rot. Bonds7

About 6-[4-[(4-fluorophenyl)methylsulfonyl]-2-(trifluoromethyl)piperazin-1-yl]-4-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]piperidin-2-one

6-[4-[(4-fluorophenyl)methylsulfonyl]-2-(trifluoromethyl)piperazin-1-yl]-4-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]piperidin-2-one (PubChem CID 163200982) has the molecular formula C27H29F4N7O3S and a molecular weight of 607.63 g/mol. Its IUPAC name is 6-[4-[(4-fluorophenyl)methylsulfonyl]-2-(trifluoromethyl)piperazin-1-yl]-4-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]piperidin-2-one.

Molecular Properties

Compound Name6-[4-[(4-fluorophenyl)methylsulfonyl]-2-(trifluoromethyl)piperazin-1-yl]-4-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]piperidin-2-one
PubChem CID163200982
Molecular FormulaC27H29F4N7O3S
Molecular Weight607.63 g/mol
Exact Mass607.20
IUPAC Name6-[4-[(4-fluorophenyl)methylsulfonyl]-2-(trifluoromethyl)piperazin-1-yl]-4-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]piperidin-2-one
SMILESCc1nccc(Nc2cc(C3CC(=O)NC(N4CCN(S(=O)(=O)Cc5ccc(F)cc5)CC4C(F)(F)F)C3)ccn2)n1
InChIInChI=1S/C27H29F4N7O3S/c1-17-32-9-7-23(34-17)35-24-12-19(6-8-33-24)20-13-25(36-26(39)14-20)38-11-10-37(15-22(38)27(29,30)31)42(40,41)16-18-2-4-21(28)5-3-18/h2-9,12,20,22,25H,10-11,13-16H2,1H3,(H,36,39)(H,32,33,34,35)
InChIKeyBRRYMJRGMUZGQW-UHFFFAOYSA-N
XLogP3.46
TPSA120.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.63
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[4-[(4-fluorophenyl)methylsulfonyl]-2-(trifluoromethyl)piperazin-1-yl]-4-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]piperidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(4-fluorophenyl)methylsulfonyl]-2-(trifluoromethyl)piperazin-1-yl]-4-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]piperidin-2-one?
The IUPAC name of 6-[4-[(4-fluorophenyl)methylsulfonyl]-2-(trifluoromethyl)piperazin-1-yl]-4-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]piperidin-2-one (CID 163200982) is 6-[4-[(4-fluorophenyl)methylsulfonyl]-2-(trifluoromethyl)piperazin-1-yl]-4-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]piperidin-2-one.
What is the SMILES notation for 6-[4-[(4-fluorophenyl)methylsulfonyl]-2-(trifluoromethyl)piperazin-1-yl]-4-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]piperidin-2-one?
The canonical SMILES for 6-[4-[(4-fluorophenyl)methylsulfonyl]-2-(trifluoromethyl)piperazin-1-yl]-4-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]piperidin-2-one is Cc1nccc(Nc2cc(C3CC(=O)NC(N4CCN(S(=O)(=O)Cc5ccc(F)cc5)CC4C(F)(F)F)C3)ccn2)n1.
What is the InChIKey of 6-[4-[(4-fluorophenyl)methylsulfonyl]-2-(trifluoromethyl)piperazin-1-yl]-4-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]piperidin-2-one?
The InChIKey is BRRYMJRGMUZGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F4N7O3S/c1-17-32-9-7-23(34-17)35-24-12-19(6-8-33-24)20-13-25(36-26(39)14-20)38-11-10-37(15-22(38)27(29,30)31)42(40,41)16-18-2-4-21(28)5-3-18/h2-9,12,20,22,25H,10-11,13-16H2,1H3,(H,36,39)(H,32,33,34,35).
What are the key properties of 6-[4-[(4-fluorophenyl)methylsulfonyl]-2-(trifluoromethyl)piperazin-1-yl]-4-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]piperidin-2-one?
6-[4-[(4-fluorophenyl)methylsulfonyl]-2-(trifluoromethyl)piperazin-1-yl]-4-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]piperidin-2-one has a molecular weight of 607.63 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(4-fluorophenyl)methylsulfonyl]-2-(trifluoromethyl)piperazin-1-yl]-4-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]piperidin-2-one is sourced from PubChem (CID 163200982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).