3-[2-[[[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]amino]methyl]-4-fluoropyrrolidin-1-yl]propanenitrile

C18H23F3N8 — CID 123369658

IUPAC3-[2-[[[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]amino]methyl]-4-fluoropyrrolidin-1-yl]propanenitrile
SMILESCc1cnc(Nc2cnn(CC(F)F)c2)nc1NCC1CC(F)CN1CCC#N
InChIInChI=1S/C18H23F3N8/c1-12-6-24-18(26-14-7-25-29(10-14)11-16(20)21)27-17(12)23-8-15-5-13(19)9-28(15)4-2-3-22/h6-7,10,13,15-16H,2,4-5,8-9,11H2,1H3,(H2,23,24,26,27)
InChIKeyBDUSXEPDLAVSAU-UHFFFAOYSA-N
MW408.43 g/mol
LogP2.73
Rot. Bonds9

About 3-[2-[[[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]amino]methyl]-4-fluoropyrrolidin-1-yl]propanenitrile

3-[2-[[[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]amino]methyl]-4-fluoropyrrolidin-1-yl]propanenitrile (PubChem CID 123369658) has the molecular formula C18H23F3N8 and a molecular weight of 408.43 g/mol. Its IUPAC name is 3-[2-[[[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]amino]methyl]-4-fluoropyrrolidin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[2-[[[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]amino]methyl]-4-fluoropyrrolidin-1-yl]propanenitrile
PubChem CID123369658
Molecular FormulaC18H23F3N8
Molecular Weight408.43 g/mol
Exact Mass408.20
IUPAC Name3-[2-[[[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]amino]methyl]-4-fluoropyrrolidin-1-yl]propanenitrile
SMILESCc1cnc(Nc2cnn(CC(F)F)c2)nc1NCC1CC(F)CN1CCC#N
InChIInChI=1S/C18H23F3N8/c1-12-6-24-18(26-14-7-25-29(10-14)11-16(20)21)27-17(12)23-8-15-5-13(19)9-28(15)4-2-3-22/h6-7,10,13,15-16H,2,4-5,8-9,11H2,1H3,(H2,23,24,26,27)
InChIKeyBDUSXEPDLAVSAU-UHFFFAOYSA-N
XLogP2.73
TPSA94.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[2-[[[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]amino]methyl]-4-fluoropyrrolidin-1-yl]propanenitrile with MolForge

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Related Compounds

Dnl-201
CID 69093374
2-Methyl-2-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile
CID 69092949
3-[3-Methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile
CID 67814206
3-[5-Methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile
CID 67818467
2,2-Dimethyl-3-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile
CID 69093123
4-N-methyl-2-N-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69093313
US9932325, Example 38
CID 69083625
US9932325, Example 44
CID 69085121
2-N-[1-[2-(1,4-dimethylimidazol-2-yl)propan-2-yl]-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 72190592
2-N-[1-[2-(1,5-dimethylimidazol-2-yl)propan-2-yl]-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 72190593
N4-methyl-N2-(1-methyl-2,3-dihydro-1H-imidazo[1,2-b]pyrazol-7-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 72201491
US9663526, Example 64
CID 118878088

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]amino]methyl]-4-fluoropyrrolidin-1-yl]propanenitrile?
The IUPAC name of 3-[2-[[[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]amino]methyl]-4-fluoropyrrolidin-1-yl]propanenitrile (CID 123369658) is 3-[2-[[[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]amino]methyl]-4-fluoropyrrolidin-1-yl]propanenitrile.
What is the SMILES notation for 3-[2-[[[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]amino]methyl]-4-fluoropyrrolidin-1-yl]propanenitrile?
The canonical SMILES for 3-[2-[[[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]amino]methyl]-4-fluoropyrrolidin-1-yl]propanenitrile is Cc1cnc(Nc2cnn(CC(F)F)c2)nc1NCC1CC(F)CN1CCC#N.
What is the InChIKey of 3-[2-[[[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]amino]methyl]-4-fluoropyrrolidin-1-yl]propanenitrile?
The InChIKey is BDUSXEPDLAVSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N8/c1-12-6-24-18(26-14-7-25-29(10-14)11-16(20)21)27-17(12)23-8-15-5-13(19)9-28(15)4-2-3-22/h6-7,10,13,15-16H,2,4-5,8-9,11H2,1H3,(H2,23,24,26,27).
What are the key properties of 3-[2-[[[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]amino]methyl]-4-fluoropyrrolidin-1-yl]propanenitrile?
3-[2-[[[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]amino]methyl]-4-fluoropyrrolidin-1-yl]propanenitrile has a molecular weight of 408.43 g/mol, XLogP of 2.73, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]amino]methyl]-4-fluoropyrrolidin-1-yl]propanenitrile is sourced from PubChem (CID 123369658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).