4-[2-amino-5-(3-methyltriazol-4-yl)-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)phenyl]-2-hydroxyethyl]-2-fluorobenzamide

C24H21F3N6O2 — CID 118054575

IUPAC4-[2-amino-5-(3-methyltriazol-4-yl)-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)phenyl]-2-hydroxyethyl]-2-fluorobenzamide
SMILESCn1nncc1-c1cnc(N)c(-c2ccc(C(=O)N[C@H](CO)c3cccc(C(F)F)c3)c(F)c2)c1
InChIInChI=1S/C24H21F3N6O2/c1-33-21(11-30-32-33)16-8-18(23(28)29-10-16)13-5-6-17(19(25)9-13)24(35)31-20(12-34)14-3-2-4-15(7-14)22(26)27/h2-11,20,22,34H,12H2,1H3,(H2,28,29)(H,31,35)/t20-/m1/s1
InChIKeyCHTQNCHLHOXLHP-HXUWFJFHSA-N
MW482.47 g/mol
LogP3.67
Rot. Bonds7

About 4-[2-amino-5-(3-methyltriazol-4-yl)-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)phenyl]-2-hydroxyethyl]-2-fluorobenzamide

4-[2-amino-5-(3-methyltriazol-4-yl)-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)phenyl]-2-hydroxyethyl]-2-fluorobenzamide (PubChem CID 118054575) has the molecular formula C24H21F3N6O2 and a molecular weight of 482.47 g/mol. Its IUPAC name is 4-[2-amino-5-(3-methyltriazol-4-yl)-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)phenyl]-2-hydroxyethyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-[2-amino-5-(3-methyltriazol-4-yl)-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)phenyl]-2-hydroxyethyl]-2-fluorobenzamide
PubChem CID118054575
Molecular FormulaC24H21F3N6O2
Molecular Weight482.47 g/mol
Exact Mass482.17
IUPAC Name4-[2-amino-5-(3-methyltriazol-4-yl)-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)phenyl]-2-hydroxyethyl]-2-fluorobenzamide
SMILESCn1nncc1-c1cnc(N)c(-c2ccc(C(=O)N[C@H](CO)c3cccc(C(F)F)c3)c(F)c2)c1
InChIInChI=1S/C24H21F3N6O2/c1-33-21(11-30-32-33)16-8-18(23(28)29-10-16)13-5-6-17(19(25)9-13)24(35)31-20(12-34)14-3-2-4-15(7-14)22(26)27/h2-11,20,22,34H,12H2,1H3,(H2,28,29)(H,31,35)/t20-/m1/s1
InChIKeyCHTQNCHLHOXLHP-HXUWFJFHSA-N
XLogP3.67
TPSA118.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.47
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-5-(3-methyltriazol-4-yl)-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)phenyl]-2-hydroxyethyl]-2-fluorobenzamide?
The IUPAC name of 4-[2-amino-5-(3-methyltriazol-4-yl)-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)phenyl]-2-hydroxyethyl]-2-fluorobenzamide (CID 118054575) is 4-[2-amino-5-(3-methyltriazol-4-yl)-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)phenyl]-2-hydroxyethyl]-2-fluorobenzamide.
What is the SMILES notation for 4-[2-amino-5-(3-methyltriazol-4-yl)-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)phenyl]-2-hydroxyethyl]-2-fluorobenzamide?
The canonical SMILES for 4-[2-amino-5-(3-methyltriazol-4-yl)-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)phenyl]-2-hydroxyethyl]-2-fluorobenzamide is Cn1nncc1-c1cnc(N)c(-c2ccc(C(=O)N[C@H](CO)c3cccc(C(F)F)c3)c(F)c2)c1.
What is the InChIKey of 4-[2-amino-5-(3-methyltriazol-4-yl)-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)phenyl]-2-hydroxyethyl]-2-fluorobenzamide?
The InChIKey is CHTQNCHLHOXLHP-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H21F3N6O2/c1-33-21(11-30-32-33)16-8-18(23(28)29-10-16)13-5-6-17(19(25)9-13)24(35)31-20(12-34)14-3-2-4-15(7-14)22(26)27/h2-11,20,22,34H,12H2,1H3,(H2,28,29)(H,31,35)/t20-/m1/s1.
What are the key properties of 4-[2-amino-5-(3-methyltriazol-4-yl)-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)phenyl]-2-hydroxyethyl]-2-fluorobenzamide?
4-[2-amino-5-(3-methyltriazol-4-yl)-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)phenyl]-2-hydroxyethyl]-2-fluorobenzamide has a molecular weight of 482.47 g/mol, XLogP of 3.67, 7 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]-N-[(1S)-1-[3-(difluoromethyl)phenyl]-2-hydroxyethyl]-2-fluorobenzamide is sourced from PubChem (CID 118054575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).