(3R)-N-(3,4-difluorophenyl)-1-[[4-(2-pyrimidin-5-ylethynyl)phenyl]methyl]piperidin-3-amine

C24H22F2N4 — CID 26320088

IUPAC(3R)-N-(3,4-difluorophenyl)-1-[[4-(2-pyrimidin-5-ylethynyl)phenyl]methyl]piperidin-3-amine
SMILESFc1ccc(N[C@@H]2CCCN(Cc3ccc(C#Cc4cncnc4)cc3)C2)cc1F
InChIInChI=1S/C24H22F2N4/c25-23-10-9-21(12-24(23)26)29-22-2-1-11-30(16-22)15-19-6-3-18(4-7-19)5-8-20-13-27-17-28-14-20/h3-4,6-7,9-10,12-14,17,22,29H,1-2,11,15-16H2/t22-/m1/s1
InChIKeyNFKIJFHTVCDVKQ-JOCHJYFZSA-N
MW404.46 g/mol
LogP4.23
Rot. Bonds4

About (3R)-N-(3,4-difluorophenyl)-1-[[4-(2-pyrimidin-5-ylethynyl)phenyl]methyl]piperidin-3-amine

(3R)-N-(3,4-difluorophenyl)-1-[[4-(2-pyrimidin-5-ylethynyl)phenyl]methyl]piperidin-3-amine (PubChem CID 26320088) has the molecular formula C24H22F2N4 and a molecular weight of 404.46 g/mol. Its IUPAC name is (3R)-N-(3,4-difluorophenyl)-1-[[4-(2-pyrimidin-5-ylethynyl)phenyl]methyl]piperidin-3-amine.

Molecular Properties

Compound Name(3R)-N-(3,4-difluorophenyl)-1-[[4-(2-pyrimidin-5-ylethynyl)phenyl]methyl]piperidin-3-amine
PubChem CID26320088
Molecular FormulaC24H22F2N4
Molecular Weight404.46 g/mol
Exact Mass404.18
IUPAC Name(3R)-N-(3,4-difluorophenyl)-1-[[4-(2-pyrimidin-5-ylethynyl)phenyl]methyl]piperidin-3-amine
SMILESFc1ccc(N[C@@H]2CCCN(Cc3ccc(C#Cc4cncnc4)cc3)C2)cc1F
InChIInChI=1S/C24H22F2N4/c25-23-10-9-21(12-24(23)26)29-22-2-1-11-30(16-22)15-19-6-3-18(4-7-19)5-8-20-13-27-17-28-14-20/h3-4,6-7,9-10,12-14,17,22,29H,1-2,11,15-16H2/t22-/m1/s1
InChIKeyNFKIJFHTVCDVKQ-JOCHJYFZSA-N
XLogP4.23
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(3S)-N-(3,4-difluorophenyl)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-amine
CID 25381174
(3R)-N-(3,4-difluorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-amine
CID 25370484
N-[(3S)-1-[(4-chlorophenyl)methyl]piperidin-3-yl]-1H-indazol-5-amine
CID 44599070
N-[(3S)-1-[(4-methylsulfanylphenyl)methyl]piperidin-3-yl]-1H-indazol-5-amine
CID 44594373
1-[3-[[(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]methyl]phenyl]ethanone
CID 25381608
[5-[[3-(3,4-difluoroanilino)piperidin-1-yl]methyl]furan-2-yl]methanol
CID 45253063
N-[(3R)-1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]isoquinolin-6-amine
CID 59290812
N-[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]pyrimidin-4-amine
CID 172902398
2-[2-[[(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]methyl]phenoxy]ethanol
CID 42213563
N-(1-benzylpiperidin-3-yl)-2-chloropyridin-4-amine
CID 80522263
2-[(3S)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]pyrazine
CID 95829511
1-benzyl-N-(3-bromo-4-fluorophenyl)pyrrolidin-3-amine
CID 104776249

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(3,4-difluorophenyl)-1-[[4-(2-pyrimidin-5-ylethynyl)phenyl]methyl]piperidin-3-amine?
The IUPAC name of (3R)-N-(3,4-difluorophenyl)-1-[[4-(2-pyrimidin-5-ylethynyl)phenyl]methyl]piperidin-3-amine (CID 26320088) is (3R)-N-(3,4-difluorophenyl)-1-[[4-(2-pyrimidin-5-ylethynyl)phenyl]methyl]piperidin-3-amine.
What is the SMILES notation for (3R)-N-(3,4-difluorophenyl)-1-[[4-(2-pyrimidin-5-ylethynyl)phenyl]methyl]piperidin-3-amine?
The canonical SMILES for (3R)-N-(3,4-difluorophenyl)-1-[[4-(2-pyrimidin-5-ylethynyl)phenyl]methyl]piperidin-3-amine is Fc1ccc(N[C@@H]2CCCN(Cc3ccc(C#Cc4cncnc4)cc3)C2)cc1F.
What is the InChIKey of (3R)-N-(3,4-difluorophenyl)-1-[[4-(2-pyrimidin-5-ylethynyl)phenyl]methyl]piperidin-3-amine?
The InChIKey is NFKIJFHTVCDVKQ-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H22F2N4/c25-23-10-9-21(12-24(23)26)29-22-2-1-11-30(16-22)15-19-6-3-18(4-7-19)5-8-20-13-27-17-28-14-20/h3-4,6-7,9-10,12-14,17,22,29H,1-2,11,15-16H2/t22-/m1/s1.
What are the key properties of (3R)-N-(3,4-difluorophenyl)-1-[[4-(2-pyrimidin-5-ylethynyl)phenyl]methyl]piperidin-3-amine?
(3R)-N-(3,4-difluorophenyl)-1-[[4-(2-pyrimidin-5-ylethynyl)phenyl]methyl]piperidin-3-amine has a molecular weight of 404.46 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(3,4-difluorophenyl)-1-[[4-(2-pyrimidin-5-ylethynyl)phenyl]methyl]piperidin-3-amine is sourced from PubChem (CID 26320088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).