N-[6-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]-3-pyridinyl]-2-(trifluoromethyl)benzamide

C28H28F3N9O — CID 122525754

IUPACN-[6-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]-3-pyridinyl]-2-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc(CN2CCN(c3nccc(Nc4cc(C5CC5)[nH]n4)n3)CC2)nc1)c1ccccc1C(F)(F)F
InChIInChI=1S/C28H28F3N9O/c29-28(30,31)22-4-2-1-3-21(22)26(41)34-19-7-8-20(33-16-19)17-39-11-13-40(14-12-39)27-32-10-9-24(36-27)35-25-15-23(37-38-25)18-5-6-18/h1-4,7-10,15-16,18H,5-6,11-14,17H2,(H,34,41)(H2,32,35,36,37,38)
InChIKeyBBFCSOBGSWVQRG-UHFFFAOYSA-N
MW563.59 g/mol
LogP4.81
Rot. Bonds8

About N-[6-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]-3-pyridinyl]-2-(trifluoromethyl)benzamide

N-[6-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]-3-pyridinyl]-2-(trifluoromethyl)benzamide (PubChem CID 122525754) has the molecular formula C28H28F3N9O and a molecular weight of 563.59 g/mol. Its IUPAC name is N-[6-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]-3-pyridinyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[6-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]-3-pyridinyl]-2-(trifluoromethyl)benzamide
PubChem CID122525754
Molecular FormulaC28H28F3N9O
Molecular Weight563.59 g/mol
Exact Mass563.24
IUPAC NameN-[6-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]-3-pyridinyl]-2-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc(CN2CCN(c3nccc(Nc4cc(C5CC5)[nH]n4)n3)CC2)nc1)c1ccccc1C(F)(F)F
InChIInChI=1S/C28H28F3N9O/c29-28(30,31)22-4-2-1-3-21(22)26(41)34-19-7-8-20(33-16-19)17-39-11-13-40(14-12-39)27-32-10-9-24(36-27)35-25-15-23(37-38-25)18-5-6-18/h1-4,7-10,15-16,18H,5-6,11-14,17H2,(H,34,41)(H2,32,35,36,37,38)
InChIKeyBBFCSOBGSWVQRG-UHFFFAOYSA-N
XLogP4.81
TPSA114.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.59
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[6-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]-3-pyridinyl]-2-(trifluoromethyl)benzamide with MolForge

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Related Compounds

N-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)benzamide
CID 122525743
N-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)pyridine-3-carboxamide
CID 122525788
N-[4-[[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)benzamide
CID 122525738
N-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]-2-methylphenyl]-2-fluorobenzamide
CID 122525786
N-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-methylpiperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)pyridine-3-carboxamide
CID 122525749
2-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-1-(2,4-difluorophenyl)ethanone
CID 157401714
N-[6-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]-2-(trifluoromethyl)benzamide
CID 42857478
N-[6-[4-[(2,4-difluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-(trifluoromethyl)benzamide
CID 42857690
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(4-piperidin-1-ylpiperidin-1-yl)pyrimidin-4-amine;molecular hydrogen
CID 162002433
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[3-[(1S)-2,2-dimethylcyclopropyl]pyrrolidin-1-yl]pyrimidin-4-amine
CID 170132228
tert-butyl N-[1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyrrolidin-3-yl]-N-methylcarbamate
CID 170132149
2-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidin-4-amine
CID 170131198

Frequently Asked Questions

What is the IUPAC name of N-[6-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]-3-pyridinyl]-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[6-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]-3-pyridinyl]-2-(trifluoromethyl)benzamide (CID 122525754) is N-[6-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]-3-pyridinyl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[6-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]-3-pyridinyl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[6-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]-3-pyridinyl]-2-(trifluoromethyl)benzamide is O=C(Nc1ccc(CN2CCN(c3nccc(Nc4cc(C5CC5)[nH]n4)n3)CC2)nc1)c1ccccc1C(F)(F)F.
What is the InChIKey of N-[6-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]-3-pyridinyl]-2-(trifluoromethyl)benzamide?
The InChIKey is BBFCSOBGSWVQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N9O/c29-28(30,31)22-4-2-1-3-21(22)26(41)34-19-7-8-20(33-16-19)17-39-11-13-40(14-12-39)27-32-10-9-24(36-27)35-25-15-23(37-38-25)18-5-6-18/h1-4,7-10,15-16,18H,5-6,11-14,17H2,(H,34,41)(H2,32,35,36,37,38).
What are the key properties of N-[6-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]-3-pyridinyl]-2-(trifluoromethyl)benzamide?
N-[6-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]-3-pyridinyl]-2-(trifluoromethyl)benzamide has a molecular weight of 563.59 g/mol, XLogP of 4.81, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]-3-pyridinyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 122525754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).