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

C26H21F6N5O2 — CID 118046602

IUPAC4-[2-amino-5-[1-(difluoromethyl)-5-methylpyrazol-4-yl]-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide
SMILESCc1c(-c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4cc(F)cc(C(F)F)c4)c(F)c3)c2)cnn1C(F)F
InChIInChI=1S/C26H21F6N5O2/c1-12-20(10-35-37(12)26(31)32)16-7-19(24(33)34-9-16)13-2-3-18(21(28)8-13)25(39)36-22(11-38)14-4-15(23(29)30)6-17(27)5-14/h2-10,22-23,26,38H,11H2,1H3,(H2,33,34)(H,36,39)/t22-/m1/s1
InChIKeyLMSGVMQAJPEGND-JOCHJYFZSA-N
MW549.48 g/mol
LogP5.58
Rot. Bonds8

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

4-[2-amino-5-[1-(difluoromethyl)-5-methylpyrazol-4-yl]-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide (PubChem CID 118046602) has the molecular formula C26H21F6N5O2 and a molecular weight of 549.48 g/mol. Its IUPAC name is 4-[2-amino-5-[1-(difluoromethyl)-5-methylpyrazol-4-yl]-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-[2-amino-5-[1-(difluoromethyl)-5-methylpyrazol-4-yl]-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide
PubChem CID118046602
Molecular FormulaC26H21F6N5O2
Molecular Weight549.48 g/mol
Exact Mass549.16
IUPAC Name4-[2-amino-5-[1-(difluoromethyl)-5-methylpyrazol-4-yl]-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide
SMILESCc1c(-c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4cc(F)cc(C(F)F)c4)c(F)c3)c2)cnn1C(F)F
InChIInChI=1S/C26H21F6N5O2/c1-12-20(10-35-37(12)26(31)32)16-7-19(24(33)34-9-16)13-2-3-18(21(28)8-13)25(39)36-22(11-38)14-4-15(23(29)30)6-17(27)5-14/h2-10,22-23,26,38H,11H2,1H3,(H2,33,34)(H,36,39)/t22-/m1/s1
InChIKeyLMSGVMQAJPEGND-JOCHJYFZSA-N
XLogP5.58
TPSA106.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.48
LogP ≤ 55.58
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-(difluoromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide?
The IUPAC name of 4-[2-amino-5-[1-(difluoromethyl)-5-methylpyrazol-4-yl]-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide (CID 118046602) is 4-[2-amino-5-[1-(difluoromethyl)-5-methylpyrazol-4-yl]-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)-5-fluorophenyl]-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-(difluoromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide?
The canonical SMILES for 4-[2-amino-5-[1-(difluoromethyl)-5-methylpyrazol-4-yl]-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide is Cc1c(-c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4cc(F)cc(C(F)F)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-(difluoromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide?
The InChIKey is LMSGVMQAJPEGND-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H21F6N5O2/c1-12-20(10-35-37(12)26(31)32)16-7-19(24(33)34-9-16)13-2-3-18(21(28)8-13)25(39)36-22(11-38)14-4-15(23(29)30)6-17(27)5-14/h2-10,22-23,26,38H,11H2,1H3,(H2,33,34)(H,36,39)/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-(difluoromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide?
4-[2-amino-5-[1-(difluoromethyl)-5-methylpyrazol-4-yl]-3-pyridinyl]-N-[(1S)-1-[3-(difluoromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide has a molecular weight of 549.48 g/mol, XLogP of 5.58, 8 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-(difluoromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide is sourced from PubChem (CID 118046602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).