4-[2-amino-5-(3-methyltriazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]benzamide

C23H20F2N6O2 — CID 118045491

IUPAC4-[2-amino-5-(3-methyltriazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]benzamide
SMILESCn1nncc1-c1cnc(N)c(-c2ccc(C(=O)N[C@H](CO)c3cccc(F)c3)c(F)c2)c1
InChIInChI=1S/C23H20F2N6O2/c1-31-21(11-28-30-31)15-8-18(22(26)27-10-15)13-5-6-17(19(25)9-13)23(33)29-20(12-32)14-3-2-4-16(24)7-14/h2-11,20,32H,12H2,1H3,(H2,26,27)(H,29,33)/t20-/m1/s1
InChIKeyNAZFMAMSYQAAOR-HXUWFJFHSA-N
MW450.45 g/mol
LogP2.87
Rot. Bonds6

About 4-[2-amino-5-(3-methyltriazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]benzamide

4-[2-amino-5-(3-methyltriazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]benzamide (PubChem CID 118045491) has the molecular formula C23H20F2N6O2 and a molecular weight of 450.45 g/mol. Its IUPAC name is 4-[2-amino-5-(3-methyltriazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]benzamide.

Molecular Properties

Compound Name4-[2-amino-5-(3-methyltriazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]benzamide
PubChem CID118045491
Molecular FormulaC23H20F2N6O2
Molecular Weight450.45 g/mol
Exact Mass450.16
IUPAC Name4-[2-amino-5-(3-methyltriazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]benzamide
SMILESCn1nncc1-c1cnc(N)c(-c2ccc(C(=O)N[C@H](CO)c3cccc(F)c3)c(F)c2)c1
InChIInChI=1S/C23H20F2N6O2/c1-31-21(11-28-30-31)15-8-18(22(26)27-10-15)13-5-6-17(19(25)9-13)23(33)29-20(12-32)14-3-2-4-16(24)7-14/h2-11,20,32H,12H2,1H3,(H2,26,27)(H,29,33)/t20-/m1/s1
InChIKeyNAZFMAMSYQAAOR-HXUWFJFHSA-N
XLogP2.87
TPSA118.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.45
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

Pyrimidylpyrrole, 10b
CID 44481493
Pyrimidylpyrrole, 9d
CID 44481769
(2S)-3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]triazol-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
CID 46226897
[4-[5-Amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone
CID 71712053
(3-Aminopyrrolidin-1-yl)-[4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]methanone
CID 71712123
[4-[5-Amino-6-[6-(trifluoromethyl)pyridin-3-yl]pyrazin-2-yl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone
CID 71712124
[4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 89761521
[4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 89761563
4-[3-amino-6-[(1R,3R,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-2-amino-1-(3-fluoro-5-iodophenyl)ethyl]-2-fluorobenzamide
CID 91755043
4-[3-amino-6-[(1S,3R)-3-hydroxycyclopentyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide
CID 118045216
4-[2-amino-5-(3-methyltriazol-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-methylbenzamide
CID 118045217
4-[2-amino-5-[1-(2-methoxyethyl)pyrazol-4-yl]-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 118045253

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-5-(3-methyltriazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]benzamide?
The IUPAC name of 4-[2-amino-5-(3-methyltriazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]benzamide (CID 118045491) is 4-[2-amino-5-(3-methyltriazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]benzamide.
What is the SMILES notation for 4-[2-amino-5-(3-methyltriazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]benzamide?
The canonical SMILES for 4-[2-amino-5-(3-methyltriazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]benzamide is Cn1nncc1-c1cnc(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-(3-methyltriazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]benzamide?
The InChIKey is NAZFMAMSYQAAOR-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H20F2N6O2/c1-31-21(11-28-30-31)15-8-18(22(26)27-10-15)13-5-6-17(19(25)9-13)23(33)29-20(12-32)14-3-2-4-16(24)7-14/h2-11,20,32H,12H2,1H3,(H2,26,27)(H,29,33)/t20-/m1/s1.
What are the key properties of 4-[2-amino-5-(3-methyltriazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]benzamide?
4-[2-amino-5-(3-methyltriazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]benzamide has a molecular weight of 450.45 g/mol, XLogP of 2.87, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-5-(3-methyltriazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]benzamide is sourced from PubChem (CID 118045491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).