3-(3-aminopiperidine-1-carbonyl)-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]-1H-pyridin-2-one

C30H29F3N6O2 — CID 10187921

IUPAC3-(3-aminopiperidine-1-carbonyl)-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]-1H-pyridin-2-one
SMILESC[C@H](Nc1nccc(-c2cc(C(=O)N3CCCC(N)C3)c(=O)[nH]c2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1
InChIInChI=1S/C30H29F3N6O2/c1-18(19-7-3-2-4-8-19)36-29-35-13-12-25(37-29)23-16-24(28(41)39-14-6-11-22(34)17-39)27(40)38-26(23)20-9-5-10-21(15-20)30(31,32)33/h2-5,7-10,12-13,15-16,18,22H,6,11,14,17,34H2,1H3,(H,38,40)(H,35,36,37)/t18-,22?/m0/s1
InChIKeyRKJXMICSIKJLKT-HXBUSHRASA-N
MW562.60 g/mol
LogP5.25
Rot. Bonds6

About 3-(3-aminopiperidine-1-carbonyl)-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]-1H-pyridin-2-one

3-(3-aminopiperidine-1-carbonyl)-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]-1H-pyridin-2-one (PubChem CID 10187921) has the molecular formula C30H29F3N6O2 and a molecular weight of 562.60 g/mol. Its IUPAC name is 3-(3-aminopiperidine-1-carbonyl)-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-(3-aminopiperidine-1-carbonyl)-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]-1H-pyridin-2-one
PubChem CID10187921
Molecular FormulaC30H29F3N6O2
Molecular Weight562.60 g/mol
Exact Mass562.23
IUPAC Name3-(3-aminopiperidine-1-carbonyl)-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]-1H-pyridin-2-one
SMILESC[C@H](Nc1nccc(-c2cc(C(=O)N3CCCC(N)C3)c(=O)[nH]c2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1
InChIInChI=1S/C30H29F3N6O2/c1-18(19-7-3-2-4-8-19)36-29-35-13-12-25(37-29)23-16-24(28(41)39-14-6-11-22(34)17-39)27(40)38-26(23)20-9-5-10-21(15-20)30(31,32)33/h2-5,7-10,12-13,15-16,18,22H,6,11,14,17,34H2,1H3,(H,38,40)(H,35,36,37)/t18-,22?/m0/s1
InChIKeyRKJXMICSIKJLKT-HXBUSHRASA-N
XLogP5.25
TPSA117.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.60
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3-aminopiperidine-1-carbonyl)-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]-1H-pyridin-2-one?
The IUPAC name of 3-(3-aminopiperidine-1-carbonyl)-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]-1H-pyridin-2-one (CID 10187921) is 3-(3-aminopiperidine-1-carbonyl)-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]-1H-pyridin-2-one.
What is the SMILES notation for 3-(3-aminopiperidine-1-carbonyl)-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]-1H-pyridin-2-one?
The canonical SMILES for 3-(3-aminopiperidine-1-carbonyl)-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]-1H-pyridin-2-one is C[C@H](Nc1nccc(-c2cc(C(=O)N3CCCC(N)C3)c(=O)[nH]c2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1.
What is the InChIKey of 3-(3-aminopiperidine-1-carbonyl)-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]-1H-pyridin-2-one?
The InChIKey is RKJXMICSIKJLKT-HXBUSHRASA-N. The full InChI is InChI=1S/C30H29F3N6O2/c1-18(19-7-3-2-4-8-19)36-29-35-13-12-25(37-29)23-16-24(28(41)39-14-6-11-22(34)17-39)27(40)38-26(23)20-9-5-10-21(15-20)30(31,32)33/h2-5,7-10,12-13,15-16,18,22H,6,11,14,17,34H2,1H3,(H,38,40)(H,35,36,37)/t18-,22?/m0/s1.
What are the key properties of 3-(3-aminopiperidine-1-carbonyl)-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]-1H-pyridin-2-one?
3-(3-aminopiperidine-1-carbonyl)-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]-1H-pyridin-2-one has a molecular weight of 562.60 g/mol, XLogP of 5.25, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminopiperidine-1-carbonyl)-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]-1H-pyridin-2-one is sourced from PubChem (CID 10187921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).