4-(difluoromethyl)-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(6-morpholin-4-yl-2-pyridinyl)phenyl]-6-oxopiperidine-3-carboxamide

C28H35F3N6O3 — CID 164608242

IUPAC4-(difluoromethyl)-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(6-morpholin-4-yl-2-pyridinyl)phenyl]-6-oxopiperidine-3-carboxamide
SMILESC[C@H]1CN(c2cc(F)c(-c3cccc(N4CCOCC4)n3)cc2NC(=O)C2CNC(=O)CC2C(F)F)CCN1C
InChIInChI=1S/C28H35F3N6O3/c1-17-16-37(7-6-35(17)2)24-14-21(29)19(22-4-3-5-25(33-22)36-8-10-40-11-9-36)12-23(24)34-28(39)20-15-32-26(38)13-18(20)27(30)31/h3-5,12,14,17-18,20,27H,6-11,13,15-16H2,1-2H3,(H,32,38)(H,34,39)/t17-,18?,20?/m0/s1
InChIKeySLALQWFYPCEBOI-ZJRDLVKKSA-N
MW560.62 g/mol
LogP2.82
Rot. Bonds6

About 4-(difluoromethyl)-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(6-morpholin-4-yl-2-pyridinyl)phenyl]-6-oxopiperidine-3-carboxamide

4-(difluoromethyl)-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(6-morpholin-4-yl-2-pyridinyl)phenyl]-6-oxopiperidine-3-carboxamide (PubChem CID 164608242) has the molecular formula C28H35F3N6O3 and a molecular weight of 560.62 g/mol. Its IUPAC name is 4-(difluoromethyl)-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(6-morpholin-4-yl-2-pyridinyl)phenyl]-6-oxopiperidine-3-carboxamide.

Molecular Properties

Compound Name4-(difluoromethyl)-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(6-morpholin-4-yl-2-pyridinyl)phenyl]-6-oxopiperidine-3-carboxamide
PubChem CID164608242
Molecular FormulaC28H35F3N6O3
Molecular Weight560.62 g/mol
Exact Mass560.27
IUPAC Name4-(difluoromethyl)-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(6-morpholin-4-yl-2-pyridinyl)phenyl]-6-oxopiperidine-3-carboxamide
SMILESC[C@H]1CN(c2cc(F)c(-c3cccc(N4CCOCC4)n3)cc2NC(=O)C2CNC(=O)CC2C(F)F)CCN1C
InChIInChI=1S/C28H35F3N6O3/c1-17-16-37(7-6-35(17)2)24-14-21(29)19(22-4-3-5-25(33-22)36-8-10-40-11-9-36)12-23(24)34-28(39)20-15-32-26(38)13-18(20)27(30)31/h3-5,12,14,17-18,20,27H,6-11,13,15-16H2,1-2H3,(H,32,38)(H,34,39)/t17-,18?,20?/m0/s1
InChIKeySLALQWFYPCEBOI-ZJRDLVKKSA-N
XLogP2.82
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.62
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-(difluoromethyl)-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(6-morpholin-4-yl-2-pyridinyl)phenyl]-6-oxopiperidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(6-morpholin-4-yl-2-pyridinyl)phenyl]-6-oxopiperidine-3-carboxamide?
The IUPAC name of 4-(difluoromethyl)-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(6-morpholin-4-yl-2-pyridinyl)phenyl]-6-oxopiperidine-3-carboxamide (CID 164608242) is 4-(difluoromethyl)-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(6-morpholin-4-yl-2-pyridinyl)phenyl]-6-oxopiperidine-3-carboxamide.
What is the SMILES notation for 4-(difluoromethyl)-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(6-morpholin-4-yl-2-pyridinyl)phenyl]-6-oxopiperidine-3-carboxamide?
The canonical SMILES for 4-(difluoromethyl)-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(6-morpholin-4-yl-2-pyridinyl)phenyl]-6-oxopiperidine-3-carboxamide is C[C@H]1CN(c2cc(F)c(-c3cccc(N4CCOCC4)n3)cc2NC(=O)C2CNC(=O)CC2C(F)F)CCN1C.
What is the InChIKey of 4-(difluoromethyl)-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(6-morpholin-4-yl-2-pyridinyl)phenyl]-6-oxopiperidine-3-carboxamide?
The InChIKey is SLALQWFYPCEBOI-ZJRDLVKKSA-N. The full InChI is InChI=1S/C28H35F3N6O3/c1-17-16-37(7-6-35(17)2)24-14-21(29)19(22-4-3-5-25(33-22)36-8-10-40-11-9-36)12-23(24)34-28(39)20-15-32-26(38)13-18(20)27(30)31/h3-5,12,14,17-18,20,27H,6-11,13,15-16H2,1-2H3,(H,32,38)(H,34,39)/t17-,18?,20?/m0/s1.
What are the key properties of 4-(difluoromethyl)-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(6-morpholin-4-yl-2-pyridinyl)phenyl]-6-oxopiperidine-3-carboxamide?
4-(difluoromethyl)-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(6-morpholin-4-yl-2-pyridinyl)phenyl]-6-oxopiperidine-3-carboxamide has a molecular weight of 560.62 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(6-morpholin-4-yl-2-pyridinyl)phenyl]-6-oxopiperidine-3-carboxamide is sourced from PubChem (CID 164608242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).