(1S)-N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-1-pyridin-4-ylpropan-1-amine

C24H25FN4S — CID 42286094

IUPAC(1S)-N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-1-pyridin-4-ylpropan-1-amine
SMILESCC[C@H](NCc1cn(-c2ccccc2F)nc1-c1cc(C)sc1C)c1ccncc1
InChIInChI=1S/C24H25FN4S/c1-4-22(18-9-11-26-12-10-18)27-14-19-15-29(23-8-6-5-7-21(23)25)28-24(19)20-13-16(2)30-17(20)3/h5-13,15,22,27H,4,14H2,1-3H3/t22-/m0/s1
InChIKeyBYRLCGWYOUHHNT-QFIPXVFZSA-N
MW420.56 g/mol
LogP5.99
Rot. Bonds7

About (1S)-N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-1-pyridin-4-ylpropan-1-amine

(1S)-N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-1-pyridin-4-ylpropan-1-amine (PubChem CID 42286094) has the molecular formula C24H25FN4S and a molecular weight of 420.56 g/mol. Its IUPAC name is (1S)-N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-1-pyridin-4-ylpropan-1-amine.

Molecular Properties

Compound Name(1S)-N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-1-pyridin-4-ylpropan-1-amine
PubChem CID42286094
Molecular FormulaC24H25FN4S
Molecular Weight420.56 g/mol
Exact Mass420.18
IUPAC Name(1S)-N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-1-pyridin-4-ylpropan-1-amine
SMILESCC[C@H](NCc1cn(-c2ccccc2F)nc1-c1cc(C)sc1C)c1ccncc1
InChIInChI=1S/C24H25FN4S/c1-4-22(18-9-11-26-12-10-18)27-14-19-15-29(23-8-6-5-7-21(23)25)28-24(19)20-13-16(2)30-17(20)3/h5-13,15,22,27H,4,14H2,1-3H3/t22-/m0/s1
InChIKeyBYRLCGWYOUHHNT-QFIPXVFZSA-N
XLogP5.99
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.56
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-1-pyridin-4-ylpropan-1-amine?
The IUPAC name of (1S)-N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-1-pyridin-4-ylpropan-1-amine (CID 42286094) is (1S)-N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-1-pyridin-4-ylpropan-1-amine.
What is the SMILES notation for (1S)-N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-1-pyridin-4-ylpropan-1-amine?
The canonical SMILES for (1S)-N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-1-pyridin-4-ylpropan-1-amine is CC[C@H](NCc1cn(-c2ccccc2F)nc1-c1cc(C)sc1C)c1ccncc1.
What is the InChIKey of (1S)-N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-1-pyridin-4-ylpropan-1-amine?
The InChIKey is BYRLCGWYOUHHNT-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H25FN4S/c1-4-22(18-9-11-26-12-10-18)27-14-19-15-29(23-8-6-5-7-21(23)25)28-24(19)20-13-16(2)30-17(20)3/h5-13,15,22,27H,4,14H2,1-3H3/t22-/m0/s1.
What are the key properties of (1S)-N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-1-pyridin-4-ylpropan-1-amine?
(1S)-N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-1-pyridin-4-ylpropan-1-amine has a molecular weight of 420.56 g/mol, XLogP of 5.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-1-pyridin-4-ylpropan-1-amine is sourced from PubChem (CID 42286094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).