N-[2,4-difluoro-3-[[(3S)-3-methylazetidin-2-yl]amino]phenyl]-3-(4-methylpyrazol-1-yl)-5-(trifluoromethyl)benzamide

C22H20F5N5O — CID 130321879

IUPACN-[2,4-difluoro-3-[[(3S)-3-methylazetidin-2-yl]amino]phenyl]-3-(4-methylpyrazol-1-yl)-5-(trifluoromethyl)benzamide
SMILESCc1cnn(-c2cc(C(=O)Nc3ccc(F)c(NC4NC[C@@H]4C)c3F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C22H20F5N5O/c1-11-8-29-32(10-11)15-6-13(5-14(7-15)22(25,26)27)21(33)30-17-4-3-16(23)19(18(17)24)31-20-12(2)9-28-20/h3-8,10,12,20,28,31H,9H2,1-2H3,(H,30,33)/t12-,20?/m0/s1
InChIKeyCTCNDNNJUPFIHD-SVZXGPMESA-N
MW465.43 g/mol
LogP4.71
Rot. Bonds5

About N-[2,4-difluoro-3-[[(3S)-3-methylazetidin-2-yl]amino]phenyl]-3-(4-methylpyrazol-1-yl)-5-(trifluoromethyl)benzamide

N-[2,4-difluoro-3-[[(3S)-3-methylazetidin-2-yl]amino]phenyl]-3-(4-methylpyrazol-1-yl)-5-(trifluoromethyl)benzamide (PubChem CID 130321879) has the molecular formula C22H20F5N5O and a molecular weight of 465.43 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[[(3S)-3-methylazetidin-2-yl]amino]phenyl]-3-(4-methylpyrazol-1-yl)-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[[(3S)-3-methylazetidin-2-yl]amino]phenyl]-3-(4-methylpyrazol-1-yl)-5-(trifluoromethyl)benzamide
PubChem CID130321879
Molecular FormulaC22H20F5N5O
Molecular Weight465.43 g/mol
Exact Mass465.16
IUPAC NameN-[2,4-difluoro-3-[[(3S)-3-methylazetidin-2-yl]amino]phenyl]-3-(4-methylpyrazol-1-yl)-5-(trifluoromethyl)benzamide
SMILESCc1cnn(-c2cc(C(=O)Nc3ccc(F)c(NC4NC[C@@H]4C)c3F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C22H20F5N5O/c1-11-8-29-32(10-11)15-6-13(5-14(7-15)22(25,26)27)21(33)30-17-4-3-16(23)19(18(17)24)31-20-12(2)9-28-20/h3-8,10,12,20,28,31H,9H2,1-2H3,(H,30,33)/t12-,20?/m0/s1
InChIKeyCTCNDNNJUPFIHD-SVZXGPMESA-N
XLogP4.71
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.43
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl-[2,6-difluoro-3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]carbamic acid
CID 137353525
[2,6-difluoro-3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl] N-tert-butylcarbamate
CID 137353680
tert-butyl N-[2-fluoro-5-[[4-(4-methylpyrazol-1-yl)benzoyl]amino]phenyl]carbamate
CID 55801691
N-[3-(4-chlorophenyl)-1-(4-methylphenyl)pyrazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 46088027
3-fluoro-N-[2-(2-methylanilino)-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-5-(trifluoromethyl)benzamide
CID 167512016
N-[4-(2-chloro-5-fluorophenyl)-7-(1-methylpyrazol-4-yl)-2-oxo-3,4-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 170564620
N-[2-methyl-5-[[3-(4-methylimidazolidin-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,2-oxazole-5-carboxamide
CID 118334700
2-[2,4-difluoro-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]-1-[3-(4-methylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone
CID 159495385
N-(5-amino-2-fluorophenyl)-3-fluoro-5-(trifluoromethyl)benzamide
CID 137353811
3-[4-(3-hydroxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoic acid
CID 169270982
5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-(2-methylanilino)-N-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
CID 167512259
3-fluoro-N'-(2-fluorophenyl)sulfonyl-5-(4-methylpyrazol-1-yl)benzohydrazide
CID 135298783

Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[[(3S)-3-methylazetidin-2-yl]amino]phenyl]-3-(4-methylpyrazol-1-yl)-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[2,4-difluoro-3-[[(3S)-3-methylazetidin-2-yl]amino]phenyl]-3-(4-methylpyrazol-1-yl)-5-(trifluoromethyl)benzamide (CID 130321879) is N-[2,4-difluoro-3-[[(3S)-3-methylazetidin-2-yl]amino]phenyl]-3-(4-methylpyrazol-1-yl)-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2,4-difluoro-3-[[(3S)-3-methylazetidin-2-yl]amino]phenyl]-3-(4-methylpyrazol-1-yl)-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2,4-difluoro-3-[[(3S)-3-methylazetidin-2-yl]amino]phenyl]-3-(4-methylpyrazol-1-yl)-5-(trifluoromethyl)benzamide is Cc1cnn(-c2cc(C(=O)Nc3ccc(F)c(NC4NC[C@@H]4C)c3F)cc(C(F)(F)F)c2)c1.
What is the InChIKey of N-[2,4-difluoro-3-[[(3S)-3-methylazetidin-2-yl]amino]phenyl]-3-(4-methylpyrazol-1-yl)-5-(trifluoromethyl)benzamide?
The InChIKey is CTCNDNNJUPFIHD-SVZXGPMESA-N. The full InChI is InChI=1S/C22H20F5N5O/c1-11-8-29-32(10-11)15-6-13(5-14(7-15)22(25,26)27)21(33)30-17-4-3-16(23)19(18(17)24)31-20-12(2)9-28-20/h3-8,10,12,20,28,31H,9H2,1-2H3,(H,30,33)/t12-,20?/m0/s1.
What are the key properties of N-[2,4-difluoro-3-[[(3S)-3-methylazetidin-2-yl]amino]phenyl]-3-(4-methylpyrazol-1-yl)-5-(trifluoromethyl)benzamide?
N-[2,4-difluoro-3-[[(3S)-3-methylazetidin-2-yl]amino]phenyl]-3-(4-methylpyrazol-1-yl)-5-(trifluoromethyl)benzamide has a molecular weight of 465.43 g/mol, XLogP of 4.71, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[[(3S)-3-methylazetidin-2-yl]amino]phenyl]-3-(4-methylpyrazol-1-yl)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 130321879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).