N-[4-[2-[1-(3,4-difluorophenyl)pyrazol-3-yl]ethyl]-6-ethyl-5-fluoropyrimidin-2-yl]benzamide

C24H20F3N5O — CID 140636145

IUPACN-[4-[2-[1-(3,4-difluorophenyl)pyrazol-3-yl]ethyl]-6-ethyl-5-fluoropyrimidin-2-yl]benzamide
SMILESCCc1nc(NC(=O)c2ccccc2)nc(CCc2ccn(-c3ccc(F)c(F)c3)n2)c1F
InChIInChI=1S/C24H20F3N5O/c1-2-20-22(27)21(29-24(28-20)30-23(33)15-6-4-3-5-7-15)11-8-16-12-13-32(31-16)17-9-10-18(25)19(26)14-17/h3-7,9-10,12-14H,2,8,11H2,1H3,(H,28,29,30,33)
InChIKeySRZDUVFPKIFGSD-UHFFFAOYSA-N
MW451.45 g/mol
LogP4.68
Rot. Bonds7

About N-[4-[2-[1-(3,4-difluorophenyl)pyrazol-3-yl]ethyl]-6-ethyl-5-fluoropyrimidin-2-yl]benzamide

N-[4-[2-[1-(3,4-difluorophenyl)pyrazol-3-yl]ethyl]-6-ethyl-5-fluoropyrimidin-2-yl]benzamide (PubChem CID 140636145) has the molecular formula C24H20F3N5O and a molecular weight of 451.45 g/mol. Its IUPAC name is N-[4-[2-[1-(3,4-difluorophenyl)pyrazol-3-yl]ethyl]-6-ethyl-5-fluoropyrimidin-2-yl]benzamide.

Molecular Properties

Compound NameN-[4-[2-[1-(3,4-difluorophenyl)pyrazol-3-yl]ethyl]-6-ethyl-5-fluoropyrimidin-2-yl]benzamide
PubChem CID140636145
Molecular FormulaC24H20F3N5O
Molecular Weight451.45 g/mol
Exact Mass451.16
IUPAC NameN-[4-[2-[1-(3,4-difluorophenyl)pyrazol-3-yl]ethyl]-6-ethyl-5-fluoropyrimidin-2-yl]benzamide
SMILESCCc1nc(NC(=O)c2ccccc2)nc(CCc2ccn(-c3ccc(F)c(F)c3)n2)c1F
InChIInChI=1S/C24H20F3N5O/c1-2-20-22(27)21(29-24(28-20)30-23(33)15-6-4-3-5-7-15)11-8-16-12-13-32(31-16)17-9-10-18(25)19(26)14-17/h3-7,9-10,12-14H,2,8,11H2,1H3,(H,28,29,30,33)
InChIKeySRZDUVFPKIFGSD-UHFFFAOYSA-N
XLogP4.68
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.45
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide
CID 57340689
2-anilino-4-(1H-pyrrol-3-yl) pyrimidine deriv. 8i
CID 6539313
Sdccggsk-0000274.P001
CID 10272700
Takeda103A
CID 11155477
4-Methyl-3-(4-(pyridin-3-yl) pyrimidin-2-ylamino)-N-(3-(trifluoro methyl) phenyl) benzamide (A2)
CID 11316850
B-Raf IN 1
CID 24884503
6-(4-fluorophenyl)-7-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one
CID 10112533
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(4-fluorophenyl)pyrazol-1-yl]pyridine-3-carboxamide
CID 66720197
1-(2-fluorophenyl)-5-methyl-N-quinolin-2-ylpyrazole-4-carboxamide
CID 137375517
2,7-dimethyl-N,3-diphenylpyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 936600
1-(4-fluorobenzoyl)-3-(3-pyridinyl)-1H-1,2,4-triazol-5-amine
CID 972160
Pyrazolo[1,5-b]pyridazine deriv. 38
CID 6539380

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[1-(3,4-difluorophenyl)pyrazol-3-yl]ethyl]-6-ethyl-5-fluoropyrimidin-2-yl]benzamide?
The IUPAC name of N-[4-[2-[1-(3,4-difluorophenyl)pyrazol-3-yl]ethyl]-6-ethyl-5-fluoropyrimidin-2-yl]benzamide (CID 140636145) is N-[4-[2-[1-(3,4-difluorophenyl)pyrazol-3-yl]ethyl]-6-ethyl-5-fluoropyrimidin-2-yl]benzamide.
What is the SMILES notation for N-[4-[2-[1-(3,4-difluorophenyl)pyrazol-3-yl]ethyl]-6-ethyl-5-fluoropyrimidin-2-yl]benzamide?
The canonical SMILES for N-[4-[2-[1-(3,4-difluorophenyl)pyrazol-3-yl]ethyl]-6-ethyl-5-fluoropyrimidin-2-yl]benzamide is CCc1nc(NC(=O)c2ccccc2)nc(CCc2ccn(-c3ccc(F)c(F)c3)n2)c1F.
What is the InChIKey of N-[4-[2-[1-(3,4-difluorophenyl)pyrazol-3-yl]ethyl]-6-ethyl-5-fluoropyrimidin-2-yl]benzamide?
The InChIKey is SRZDUVFPKIFGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N5O/c1-2-20-22(27)21(29-24(28-20)30-23(33)15-6-4-3-5-7-15)11-8-16-12-13-32(31-16)17-9-10-18(25)19(26)14-17/h3-7,9-10,12-14H,2,8,11H2,1H3,(H,28,29,30,33).
What are the key properties of N-[4-[2-[1-(3,4-difluorophenyl)pyrazol-3-yl]ethyl]-6-ethyl-5-fluoropyrimidin-2-yl]benzamide?
N-[4-[2-[1-(3,4-difluorophenyl)pyrazol-3-yl]ethyl]-6-ethyl-5-fluoropyrimidin-2-yl]benzamide has a molecular weight of 451.45 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[1-(3,4-difluorophenyl)pyrazol-3-yl]ethyl]-6-ethyl-5-fluoropyrimidin-2-yl]benzamide is sourced from PubChem (CID 140636145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).