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

C25H21ClF3N5O2 — CID 118045570

IUPAC4-[2-amino-5-[1-(difluoromethyl)-5-methylpyrazol-4-yl]-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
SMILESCc1c(-c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4cccc(Cl)c4)c(F)c3)c2)cnn1C(F)F
InChIInChI=1S/C25H21ClF3N5O2/c1-13-20(11-32-34(13)25(28)29)16-8-19(23(30)31-10-16)14-5-6-18(21(27)9-14)24(36)33-22(12-35)15-3-2-4-17(26)7-15/h2-11,22,25,35H,12H2,1H3,(H2,30,31)(H,33,36)/t22-/m1/s1
InChIKeyDDYOXCMNFZLGET-JOCHJYFZSA-N
MW515.92 g/mol
LogP5.15
Rot. Bonds7

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

4-[2-amino-5-[1-(difluoromethyl)-5-methylpyrazol-4-yl]-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide (PubChem CID 118045570) has the molecular formula C25H21ClF3N5O2 and a molecular weight of 515.92 g/mol. Its IUPAC name is 4-[2-amino-5-[1-(difluoromethyl)-5-methylpyrazol-4-yl]-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-[2-amino-5-[1-(difluoromethyl)-5-methylpyrazol-4-yl]-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
PubChem CID118045570
Molecular FormulaC25H21ClF3N5O2
Molecular Weight515.92 g/mol
Exact Mass515.13
IUPAC Name4-[2-amino-5-[1-(difluoromethyl)-5-methylpyrazol-4-yl]-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
SMILESCc1c(-c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4cccc(Cl)c4)c(F)c3)c2)cnn1C(F)F
InChIInChI=1S/C25H21ClF3N5O2/c1-13-20(11-32-34(13)25(28)29)16-8-19(23(30)31-10-16)14-5-6-18(21(27)9-14)24(36)33-22(12-35)15-3-2-4-17(26)7-15/h2-11,22,25,35H,12H2,1H3,(H2,30,31)(H,33,36)/t22-/m1/s1
InChIKeyDDYOXCMNFZLGET-JOCHJYFZSA-N
XLogP5.15
TPSA106.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.92
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-5-[1-(difluoromethyl)-5-methylpyrazol-4-yl]-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The IUPAC name of 4-[2-amino-5-[1-(difluoromethyl)-5-methylpyrazol-4-yl]-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide (CID 118045570) is 4-[2-amino-5-[1-(difluoromethyl)-5-methylpyrazol-4-yl]-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide.
What is the SMILES notation for 4-[2-amino-5-[1-(difluoromethyl)-5-methylpyrazol-4-yl]-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The canonical SMILES for 4-[2-amino-5-[1-(difluoromethyl)-5-methylpyrazol-4-yl]-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide is Cc1c(-c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4cccc(Cl)c4)c(F)c3)c2)cnn1C(F)F.
What is the InChIKey of 4-[2-amino-5-[1-(difluoromethyl)-5-methylpyrazol-4-yl]-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The InChIKey is DDYOXCMNFZLGET-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H21ClF3N5O2/c1-13-20(11-32-34(13)25(28)29)16-8-19(23(30)31-10-16)14-5-6-18(21(27)9-14)24(36)33-22(12-35)15-3-2-4-17(26)7-15/h2-11,22,25,35H,12H2,1H3,(H2,30,31)(H,33,36)/t22-/m1/s1.
What are the key properties of 4-[2-amino-5-[1-(difluoromethyl)-5-methylpyrazol-4-yl]-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
4-[2-amino-5-[1-(difluoromethyl)-5-methylpyrazol-4-yl]-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide has a molecular weight of 515.92 g/mol, XLogP of 5.15, 7 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-(difluoromethyl)-5-methylpyrazol-4-yl]-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide is sourced from PubChem (CID 118045570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).