4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3,4-dihydropyridin-3-yl]-2-fluoro-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]benzamide

C25H25F2N5O2 — CID 134216176

IUPAC4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3,4-dihydropyridin-3-yl]-2-fluoro-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]benzamide
SMILESCc1nn(C)cc1C1=CN=C(N)C(c2ccc(C(=O)N[C@H](CO)c3cccc(F)c3)c(F)c2)C1
InChIInChI=1S/C25H25F2N5O2/c1-14-21(12-32(2)31-14)17-9-20(24(28)29-11-17)15-6-7-19(22(27)10-15)25(34)30-23(13-33)16-4-3-5-18(26)8-16/h3-8,10-12,20,23,33H,9,13H2,1-2H3,(H2,28,29)(H,30,34)/t20?,23-/m1/s1
InChIKeyLAQZMXKRSWAFFP-GWQXNCQPSA-N
MW465.50 g/mol
LogP3.36
Rot. Bonds6

About 4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3,4-dihydropyridin-3-yl]-2-fluoro-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]benzamide

4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3,4-dihydropyridin-3-yl]-2-fluoro-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]benzamide (PubChem CID 134216176) has the molecular formula C25H25F2N5O2 and a molecular weight of 465.50 g/mol. Its IUPAC name is 4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3,4-dihydropyridin-3-yl]-2-fluoro-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]benzamide.

Molecular Properties

Compound Name4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3,4-dihydropyridin-3-yl]-2-fluoro-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]benzamide
PubChem CID134216176
Molecular FormulaC25H25F2N5O2
Molecular Weight465.50 g/mol
Exact Mass465.20
IUPAC Name4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3,4-dihydropyridin-3-yl]-2-fluoro-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]benzamide
SMILESCc1nn(C)cc1C1=CN=C(N)C(c2ccc(C(=O)N[C@H](CO)c3cccc(F)c3)c(F)c2)C1
InChIInChI=1S/C25H25F2N5O2/c1-14-21(12-32(2)31-14)17-9-20(24(28)29-11-17)15-6-7-19(22(27)10-15)25(34)30-23(13-33)16-4-3-5-18(26)8-16/h3-8,10-12,20,23,33H,9,13H2,1-2H3,(H2,28,29)(H,30,34)/t20?,23-/m1/s1
InChIKeyLAQZMXKRSWAFFP-GWQXNCQPSA-N
XLogP3.36
TPSA105.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

CID 155557232
CID 155557232
N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-4-(2-methylpyrazol-3-yl)benzamide
CID 118408862
4-[2-amino-5-[1-(difluoromethyl)-5-methylpyrazol-4-yl]pyridin-3-yl]-2-fluoro-N-[(1S)-1-[3-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide
CID 118045339
4-[2-amino-5-(1-methylpyrazol-4-yl)pyridin-3-yl]-N-[(1S)-1-[3-(difluoromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide
CID 118045484
4-[2-amino-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]pyridin-3-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 118045490
4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)pyridin-3-yl]-N-[(1S)-1-[3-(difluoromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide
CID 118045516
4-[2-amino-5-[1-(difluoromethyl)-5-methylpyrazol-4-yl]pyridin-3-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 118045570
4-[2-amino-5-(2-methylpyrazol-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-1-[3-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide
CID 118045705
4-[2-amino-5-[1-(difluoromethyl)-5-methylpyrazol-4-yl]pyridin-3-yl]-N-[(1S)-1-[3-(difluoromethyl)phenyl]-2-hydroxyethyl]-2-fluorobenzamide
CID 118045710
4-[2-amino-5-(2-methylpyrazol-3-yl)-3-pyridinyl]-N-[(1S)-1-(3-chloro-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 118045726
4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 118045750
4-[2-amino-5-(1-methylpyrazol-3-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 118045806

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3,4-dihydropyridin-3-yl]-2-fluoro-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]benzamide?
The IUPAC name of 4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3,4-dihydropyridin-3-yl]-2-fluoro-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]benzamide (CID 134216176) is 4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3,4-dihydropyridin-3-yl]-2-fluoro-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]benzamide.
What is the SMILES notation for 4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3,4-dihydropyridin-3-yl]-2-fluoro-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]benzamide?
The canonical SMILES for 4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3,4-dihydropyridin-3-yl]-2-fluoro-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]benzamide is Cc1nn(C)cc1C1=CN=C(N)C(c2ccc(C(=O)N[C@H](CO)c3cccc(F)c3)c(F)c2)C1.
What is the InChIKey of 4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3,4-dihydropyridin-3-yl]-2-fluoro-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]benzamide?
The InChIKey is LAQZMXKRSWAFFP-GWQXNCQPSA-N. The full InChI is InChI=1S/C25H25F2N5O2/c1-14-21(12-32(2)31-14)17-9-20(24(28)29-11-17)15-6-7-19(22(27)10-15)25(34)30-23(13-33)16-4-3-5-18(26)8-16/h3-8,10-12,20,23,33H,9,13H2,1-2H3,(H2,28,29)(H,30,34)/t20?,23-/m1/s1.
What are the key properties of 4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3,4-dihydropyridin-3-yl]-2-fluoro-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]benzamide?
4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3,4-dihydropyridin-3-yl]-2-fluoro-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]benzamide has a molecular weight of 465.50 g/mol, XLogP of 3.36, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3,4-dihydropyridin-3-yl]-2-fluoro-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]benzamide is sourced from PubChem (CID 134216176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).