N-[2-[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]ethyl]cyclopropanecarboxamide

C21H22F2N6O — CID 118208660

IUPACN-[2-[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]ethyl]cyclopropanecarboxamide
SMILESCc1cc(Nc2nccc(C(F)F)n2)cc(-c2cnn(CCNC(=O)C3CC3)c2)c1
InChIInChI=1S/C21H22F2N6O/c1-13-8-15(10-17(9-13)27-21-25-5-4-18(28-21)19(22)23)16-11-26-29(12-16)7-6-24-20(30)14-2-3-14/h4-5,8-12,14,19H,2-3,6-7H2,1H3,(H,24,30)(H,25,27,28)
InChIKeyWISYERJHQUWLJI-UHFFFAOYSA-N
MW412.44 g/mol
LogP3.86
Rot. Bonds8

About N-[2-[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]ethyl]cyclopropanecarboxamide

N-[2-[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]ethyl]cyclopropanecarboxamide (PubChem CID 118208660) has the molecular formula C21H22F2N6O and a molecular weight of 412.44 g/mol. Its IUPAC name is N-[2-[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]ethyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]ethyl]cyclopropanecarboxamide
PubChem CID118208660
Molecular FormulaC21H22F2N6O
Molecular Weight412.44 g/mol
Exact Mass412.18
IUPAC NameN-[2-[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]ethyl]cyclopropanecarboxamide
SMILESCc1cc(Nc2nccc(C(F)F)n2)cc(-c2cnn(CCNC(=O)C3CC3)c2)c1
InChIInChI=1S/C21H22F2N6O/c1-13-8-15(10-17(9-13)27-21-25-5-4-18(28-21)19(22)23)16-11-26-29(12-16)7-6-24-20(30)14-2-3-14/h4-5,8-12,14,19H,2-3,6-7H2,1H3,(H,24,30)(H,25,27,28)
InChIKeyWISYERJHQUWLJI-UHFFFAOYSA-N
XLogP3.86
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[1-[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]-2-methylpropan-2-yl]carbamic acid
CID 118208533
(2R)-1-[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]-2,3-dimethylbutane-2,3-diol
CID 118208597
3-[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]-1,1,1-trifluoro-2-methylpropan-2-ol
CID 118208528
1-[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]pentane-2,4-diol
CID 118208661
1-[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]-3-pyrazol-1-ylpropan-2-ol
CID 118208818
(5S)-5-[[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]methyl]-1,3-oxazolidin-2-one
CID 118208970
4-[[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]methyl]-1,1-dioxothian-4-ol
CID 135340479
5-[[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one
CID 118208578
4-(1-fluoroethyl)-N-[3-methyl-5-[1-(2-methylprop-2-enyl)pyrazol-4-yl]phenyl]pyrimidin-2-amine
CID 118208622
2-hydroxy-N-(2-hydroxyethyl)-3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]propanamide
CID 123679518
3-[4-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]pyrazol-1-yl]propanamide
CID 72706872
2-hydroxy-3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]propanamide
CID 118208860

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]ethyl]cyclopropanecarboxamide?
The IUPAC name of N-[2-[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]ethyl]cyclopropanecarboxamide (CID 118208660) is N-[2-[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]ethyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[2-[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]ethyl]cyclopropanecarboxamide?
The canonical SMILES for N-[2-[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]ethyl]cyclopropanecarboxamide is Cc1cc(Nc2nccc(C(F)F)n2)cc(-c2cnn(CCNC(=O)C3CC3)c2)c1.
What is the InChIKey of N-[2-[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]ethyl]cyclopropanecarboxamide?
The InChIKey is WISYERJHQUWLJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N6O/c1-13-8-15(10-17(9-13)27-21-25-5-4-18(28-21)19(22)23)16-11-26-29(12-16)7-6-24-20(30)14-2-3-14/h4-5,8-12,14,19H,2-3,6-7H2,1H3,(H,24,30)(H,25,27,28).
What are the key properties of N-[2-[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]ethyl]cyclopropanecarboxamide?
N-[2-[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]ethyl]cyclopropanecarboxamide has a molecular weight of 412.44 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]ethyl]cyclopropanecarboxamide is sourced from PubChem (CID 118208660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).