N-[1-(cyclopropylmethyl)-4-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]-6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-amine

C24H22F5N7 — CID 134440183

IUPACN-[1-(cyclopropylmethyl)-4-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]-6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-amine
SMILESCc1cc(C(F)F)n(-c2cc(Nc3c(C)c(-c4ccc(C(F)(F)F)cc4)nn3CC3CC3)ncn2)n1
InChIInChI=1S/C24H22F5N7/c1-13-9-18(22(25)26)36(33-13)20-10-19(30-12-31-20)32-23-14(2)21(34-35(23)11-15-3-4-15)16-5-7-17(8-6-16)24(27,28)29/h5-10,12,15,22H,3-4,11H2,1-2H3,(H,30,31,32)
InChIKeyCYUYHLDIXXEZLS-UHFFFAOYSA-N
MW503.48 g/mol
LogP6.25
Rot. Bonds7

About N-[1-(cyclopropylmethyl)-4-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]-6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-amine

N-[1-(cyclopropylmethyl)-4-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]-6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-amine (PubChem CID 134440183) has the molecular formula C24H22F5N7 and a molecular weight of 503.48 g/mol. Its IUPAC name is N-[1-(cyclopropylmethyl)-4-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]-6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[1-(cyclopropylmethyl)-4-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]-6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-amine
PubChem CID134440183
Molecular FormulaC24H22F5N7
Molecular Weight503.48 g/mol
Exact Mass503.19
IUPAC NameN-[1-(cyclopropylmethyl)-4-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]-6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-amine
SMILESCc1cc(C(F)F)n(-c2cc(Nc3c(C)c(-c4ccc(C(F)(F)F)cc4)nn3CC3CC3)ncn2)n1
InChIInChI=1S/C24H22F5N7/c1-13-9-18(22(25)26)36(33-13)20-10-19(30-12-31-20)32-23-14(2)21(34-35(23)11-15-3-4-15)16-5-7-17(8-6-16)24(27,28)29/h5-10,12,15,22H,3-4,11H2,1-2H3,(H,30,31,32)
InChIKeyCYUYHLDIXXEZLS-UHFFFAOYSA-N
XLogP6.25
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.48
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-(cyclopropylmethyl)-4-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]-6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-amine?
The IUPAC name of N-[1-(cyclopropylmethyl)-4-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]-6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-amine (CID 134440183) is N-[1-(cyclopropylmethyl)-4-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]-6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-amine.
What is the SMILES notation for N-[1-(cyclopropylmethyl)-4-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]-6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-amine?
The canonical SMILES for N-[1-(cyclopropylmethyl)-4-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]-6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-amine is Cc1cc(C(F)F)n(-c2cc(Nc3c(C)c(-c4ccc(C(F)(F)F)cc4)nn3CC3CC3)ncn2)n1.
What is the InChIKey of N-[1-(cyclopropylmethyl)-4-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]-6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-amine?
The InChIKey is CYUYHLDIXXEZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F5N7/c1-13-9-18(22(25)26)36(33-13)20-10-19(30-12-31-20)32-23-14(2)21(34-35(23)11-15-3-4-15)16-5-7-17(8-6-16)24(27,28)29/h5-10,12,15,22H,3-4,11H2,1-2H3,(H,30,31,32).
What are the key properties of N-[1-(cyclopropylmethyl)-4-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]-6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-amine?
N-[1-(cyclopropylmethyl)-4-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]-6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-amine has a molecular weight of 503.48 g/mol, XLogP of 6.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyclopropylmethyl)-4-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]-6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 134440183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).