4-[3-[[6-[4-chloro-5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-yl]amino]-1-(2-cyclopropylethyl)-4-methylpyrazol-5-yl]benzonitrile

C25H23ClF2N8 — CID 142754122

IUPAC4-[3-[[6-[4-chloro-5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-yl]amino]-1-(2-cyclopropylethyl)-4-methylpyrazol-5-yl]benzonitrile
SMILESCc1nn(-c2cc(Nc3nn(CCC4CC4)c(-c4ccc(C#N)cc4)c3C)ncn2)c(C(F)F)c1Cl
InChIInChI=1S/C25H23ClF2N8/c1-14-22(18-7-5-17(12-29)6-8-18)35(10-9-16-3-4-16)34-25(14)32-19-11-20(31-13-30-19)36-23(24(27)28)21(26)15(2)33-36/h5-8,11,13,16,24H,3-4,9-10H2,1-2H3,(H,30,31,32,34)
InChIKeySVECWSDUQZOCPV-UHFFFAOYSA-N
MW508.96 g/mol
LogP6.15
Rot. Bonds8

About 4-[3-[[6-[4-chloro-5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-yl]amino]-1-(2-cyclopropylethyl)-4-methylpyrazol-5-yl]benzonitrile

4-[3-[[6-[4-chloro-5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-yl]amino]-1-(2-cyclopropylethyl)-4-methylpyrazol-5-yl]benzonitrile (PubChem CID 142754122) has the molecular formula C25H23ClF2N8 and a molecular weight of 508.96 g/mol. Its IUPAC name is 4-[3-[[6-[4-chloro-5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-yl]amino]-1-(2-cyclopropylethyl)-4-methylpyrazol-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-[[6-[4-chloro-5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-yl]amino]-1-(2-cyclopropylethyl)-4-methylpyrazol-5-yl]benzonitrile
PubChem CID142754122
Molecular FormulaC25H23ClF2N8
Molecular Weight508.96 g/mol
Exact Mass508.17
IUPAC Name4-[3-[[6-[4-chloro-5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-yl]amino]-1-(2-cyclopropylethyl)-4-methylpyrazol-5-yl]benzonitrile
SMILESCc1nn(-c2cc(Nc3nn(CCC4CC4)c(-c4ccc(C#N)cc4)c3C)ncn2)c(C(F)F)c1Cl
InChIInChI=1S/C25H23ClF2N8/c1-14-22(18-7-5-17(12-29)6-8-18)35(10-9-16-3-4-16)34-25(14)32-19-11-20(31-13-30-19)36-23(24(27)28)21(26)15(2)33-36/h5-8,11,13,16,24H,3-4,9-10H2,1-2H3,(H,30,31,32,34)
InChIKeySVECWSDUQZOCPV-UHFFFAOYSA-N
XLogP6.15
TPSA97.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.96
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[3-[[6-[4-chloro-5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-yl]amino]-1-(2-cyclopropylethyl)-4-methylpyrazol-5-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[6-[4-chloro-5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-yl]amino]-1-(2-cyclopropylethyl)-4-methylpyrazol-5-yl]benzonitrile?
The IUPAC name of 4-[3-[[6-[4-chloro-5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-yl]amino]-1-(2-cyclopropylethyl)-4-methylpyrazol-5-yl]benzonitrile (CID 142754122) is 4-[3-[[6-[4-chloro-5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-yl]amino]-1-(2-cyclopropylethyl)-4-methylpyrazol-5-yl]benzonitrile.
What is the SMILES notation for 4-[3-[[6-[4-chloro-5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-yl]amino]-1-(2-cyclopropylethyl)-4-methylpyrazol-5-yl]benzonitrile?
The canonical SMILES for 4-[3-[[6-[4-chloro-5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-yl]amino]-1-(2-cyclopropylethyl)-4-methylpyrazol-5-yl]benzonitrile is Cc1nn(-c2cc(Nc3nn(CCC4CC4)c(-c4ccc(C#N)cc4)c3C)ncn2)c(C(F)F)c1Cl.
What is the InChIKey of 4-[3-[[6-[4-chloro-5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-yl]amino]-1-(2-cyclopropylethyl)-4-methylpyrazol-5-yl]benzonitrile?
The InChIKey is SVECWSDUQZOCPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF2N8/c1-14-22(18-7-5-17(12-29)6-8-18)35(10-9-16-3-4-16)34-25(14)32-19-11-20(31-13-30-19)36-23(24(27)28)21(26)15(2)33-36/h5-8,11,13,16,24H,3-4,9-10H2,1-2H3,(H,30,31,32,34).
What are the key properties of 4-[3-[[6-[4-chloro-5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-yl]amino]-1-(2-cyclopropylethyl)-4-methylpyrazol-5-yl]benzonitrile?
4-[3-[[6-[4-chloro-5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-yl]amino]-1-(2-cyclopropylethyl)-4-methylpyrazol-5-yl]benzonitrile has a molecular weight of 508.96 g/mol, XLogP of 6.15, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[6-[4-chloro-5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-yl]amino]-1-(2-cyclopropylethyl)-4-methylpyrazol-5-yl]benzonitrile is sourced from PubChem (CID 142754122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).