6-(2,3-dihydropyridin-4-yl)-5-(3-fluoro-4-methylphenyl)-N-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]pyridin-2-amine

C27H27FN4 — CID 163811954

IUPAC6-(2,3-dihydropyridin-4-yl)-5-(3-fluoro-4-methylphenyl)-N-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]pyridin-2-amine
SMILESCc1ccc(-c2ccc(NC[C@@H]3Cc4ccccc4CN3)nc2C2=CC=NCC2)cc1F
InChIInChI=1S/C27H27FN4/c1-18-6-7-21(15-25(18)28)24-8-9-26(32-27(24)19-10-12-29-13-11-19)31-17-23-14-20-4-2-3-5-22(20)16-30-23/h2-10,12,15,23,30H,11,13-14,16-17H2,1H3,(H,31,32)/t23-/m0/s1
InChIKeyNOATWECUURMPCK-QHCPKHFHSA-N
MW426.54 g/mol
LogP5.18
Rot. Bonds5

About 6-(2,3-dihydropyridin-4-yl)-5-(3-fluoro-4-methylphenyl)-N-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]pyridin-2-amine

6-(2,3-dihydropyridin-4-yl)-5-(3-fluoro-4-methylphenyl)-N-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]pyridin-2-amine (PubChem CID 163811954) has the molecular formula C27H27FN4 and a molecular weight of 426.54 g/mol. Its IUPAC name is 6-(2,3-dihydropyridin-4-yl)-5-(3-fluoro-4-methylphenyl)-N-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]pyridin-2-amine.

Molecular Properties

Compound Name6-(2,3-dihydropyridin-4-yl)-5-(3-fluoro-4-methylphenyl)-N-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]pyridin-2-amine
PubChem CID163811954
Molecular FormulaC27H27FN4
Molecular Weight426.54 g/mol
Exact Mass426.22
IUPAC Name6-(2,3-dihydropyridin-4-yl)-5-(3-fluoro-4-methylphenyl)-N-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]pyridin-2-amine
SMILESCc1ccc(-c2ccc(NC[C@@H]3Cc4ccccc4CN3)nc2C2=CC=NCC2)cc1F
InChIInChI=1S/C27H27FN4/c1-18-6-7-21(15-25(18)28)24-8-9-26(32-27(24)19-10-12-29-13-11-19)31-17-23-14-20-4-2-3-5-22(20)16-30-23/h2-10,12,15,23,30H,11,13-14,16-17H2,1H3,(H,31,32)/t23-/m0/s1
InChIKeyNOATWECUURMPCK-QHCPKHFHSA-N
XLogP5.18
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.54
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydropyridin-4-yl)-5-(3-fluoro-4-methylphenyl)-N-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]pyridin-2-amine?
The IUPAC name of 6-(2,3-dihydropyridin-4-yl)-5-(3-fluoro-4-methylphenyl)-N-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]pyridin-2-amine (CID 163811954) is 6-(2,3-dihydropyridin-4-yl)-5-(3-fluoro-4-methylphenyl)-N-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]pyridin-2-amine.
What is the SMILES notation for 6-(2,3-dihydropyridin-4-yl)-5-(3-fluoro-4-methylphenyl)-N-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]pyridin-2-amine?
The canonical SMILES for 6-(2,3-dihydropyridin-4-yl)-5-(3-fluoro-4-methylphenyl)-N-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]pyridin-2-amine is Cc1ccc(-c2ccc(NC[C@@H]3Cc4ccccc4CN3)nc2C2=CC=NCC2)cc1F.
What is the InChIKey of 6-(2,3-dihydropyridin-4-yl)-5-(3-fluoro-4-methylphenyl)-N-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]pyridin-2-amine?
The InChIKey is NOATWECUURMPCK-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H27FN4/c1-18-6-7-21(15-25(18)28)24-8-9-26(32-27(24)19-10-12-29-13-11-19)31-17-23-14-20-4-2-3-5-22(20)16-30-23/h2-10,12,15,23,30H,11,13-14,16-17H2,1H3,(H,31,32)/t23-/m0/s1.
What are the key properties of 6-(2,3-dihydropyridin-4-yl)-5-(3-fluoro-4-methylphenyl)-N-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]pyridin-2-amine?
6-(2,3-dihydropyridin-4-yl)-5-(3-fluoro-4-methylphenyl)-N-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]pyridin-2-amine has a molecular weight of 426.54 g/mol, XLogP of 5.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dihydropyridin-4-yl)-5-(3-fluoro-4-methylphenyl)-N-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]pyridin-2-amine is sourced from PubChem (CID 163811954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).