(2S)-2-aminopropanenitrile;4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-(difluoromethyl)pyrimidin-4-yl]-2-fluorobenzoic acid;(2R)-4-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-(difluoromethyl)pyrimidin-4-yl]-2-fluorophenyl]-2-methyl-4-oxobutanenitrile

C43H39F6N13O3 — CID 167597043

IUPAC(2S)-2-aminopropanenitrile;4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-(difluoromethyl)pyrimidin-4-yl]-2-fluorobenzoic acid;(2R)-4-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-(difluoromethyl)pyrimidin-4-yl]-2-fluorophenyl]-2-methyl-4-oxobutanenitrile
SMILESC[C@@H](C#N)CC(=O)c1ccc(-c2nc(Nc3cnn(C4CC4)c3)ncc2C(F)F)cc1F.C[C@H](N)C#N.O=C(O)c1ccc(-c2nc(Nc3cnn(C4CC4)c3)ncc2C(F)F)cc1F
InChIInChI=1S/C22H19F3N6O.C18H14F3N5O2.C3H6N2/c1-12(8-26)6-19(32)16-5-2-13(7-18(16)23)20-17(21(24)25)10-27-22(30-20)29-14-9-28-31(11-14)15-3-4-15;19-14-5-9(1-4-12(14)17(27)28)15-13(16(20)21)7-22-18(25-15)24-10-6-23-26(8-10)11-2-3-11;1-3(5)2-4/h2,5,7,9-12,15,21H,3-4,6H2,1H3,(H,27,29,30);1,4-8,11,16H,2-3H2,(H,27,28)(H,22,24,25);3H,5H2,1H3/t12-;;3-/m1.0/s1
InChIKeyJFCXNHHZMGBZLG-FWVMNCLWSA-N
MW899.86 g/mol
LogP9.28
Rot. Bonds14

About (2S)-2-aminopropanenitrile;4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-(difluoromethyl)pyrimidin-4-yl]-2-fluorobenzoic acid;(2R)-4-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-(difluoromethyl)pyrimidin-4-yl]-2-fluorophenyl]-2-methyl-4-oxobutanenitrile

(2S)-2-aminopropanenitrile;4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-(difluoromethyl)pyrimidin-4-yl]-2-fluorobenzoic acid;(2R)-4-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-(difluoromethyl)pyrimidin-4-yl]-2-fluorophenyl]-2-methyl-4-oxobutanenitrile (PubChem CID 167597043) has the molecular formula C43H39F6N13O3 and a molecular weight of 899.86 g/mol. Its IUPAC name is (2S)-2-aminopropanenitrile;4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-(difluoromethyl)pyrimidin-4-yl]-2-fluorobenzoic acid;(2R)-4-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-(difluoromethyl)pyrimidin-4-yl]-2-fluorophenyl]-2-methyl-4-oxobutanenitrile.

Molecular Properties

Compound Name(2S)-2-aminopropanenitrile;4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-(difluoromethyl)pyrimidin-4-yl]-2-fluorobenzoic acid;(2R)-4-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-(difluoromethyl)pyrimidin-4-yl]-2-fluorophenyl]-2-methyl-4-oxobutanenitrile
PubChem CID167597043
Molecular FormulaC43H39F6N13O3
Molecular Weight899.86 g/mol
Exact Mass899.32
IUPAC Name(2S)-2-aminopropanenitrile;4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-(difluoromethyl)pyrimidin-4-yl]-2-fluorobenzoic acid;(2R)-4-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-(difluoromethyl)pyrimidin-4-yl]-2-fluorophenyl]-2-methyl-4-oxobutanenitrile
SMILESC[C@@H](C#N)CC(=O)c1ccc(-c2nc(Nc3cnn(C4CC4)c3)ncc2C(F)F)cc1F.C[C@H](N)C#N.O=C(O)c1ccc(-c2nc(Nc3cnn(C4CC4)c3)ncc2C(F)F)cc1F
InChIInChI=1S/C22H19F3N6O.C18H14F3N5O2.C3H6N2/c1-12(8-26)6-19(32)16-5-2-13(7-18(16)23)20-17(21(24)25)10-27-22(30-20)29-14-9-28-31(11-14)15-3-4-15;19-14-5-9(1-4-12(14)17(27)28)15-13(16(20)21)7-22-18(25-15)24-10-6-23-26(8-10)11-2-3-11;1-3(5)2-4/h2,5,7,9-12,15,21H,3-4,6H2,1H3,(H,27,29,30);1,4-8,11,16H,2-3H2,(H,27,28)(H,22,24,25);3H,5H2,1H3/t12-;;3-/m1.0/s1
InChIKeyJFCXNHHZMGBZLG-FWVMNCLWSA-N
XLogP9.28
TPSA239.23 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500899.86
LogP ≤ 59.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze (2S)-2-aminopropanenitrile;4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-(difluoromethyl)pyrimidin-4-yl]-2-fluorobenzoic acid;(2R)-4-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-(difluoromethyl)pyrimidin-4-yl]-2-fluorophenyl]-2-methyl-4-oxobutanenitrile with MolForge

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Launch Full Analysis

Related Compounds

4-[2-[(1-Cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-2-fluorobenzoic acid
CID 147007635
4-[2-[[1-[1-(1-Fluorocyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid
CID 149655211
4-[2-[[1-[1-(Cyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]benzoic acid
CID 149975013
4-[5-Fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid
CID 150168061
4-[2-[[1-[1-(2,2-Difluorocyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid
CID 150461761
4-[2-[[1-[1-(2,2-Dimethylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]benzoic acid
CID 150635596
4-[2-[[1-(3,3-Difluorocyclobutyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid
CID 150683360
2-Fluoro-4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid
CID 150787918
4-[2-[[1-(2,2-Difluoroethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-2-fluorobenzoic acid
CID 150861770
Methyl 4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-(difluoromethyl)pyrimidin-4-yl]-2-fluorobenzoate
CID 151385020
4-[2-[(1-Cyclopropylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-2-fluorobenzoic acid
CID 151615569
4-[2-[[1-(Oxan-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]benzoic acid
CID 151617301

Frequently Asked Questions

What is the IUPAC name of (2S)-2-aminopropanenitrile;4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-(difluoromethyl)pyrimidin-4-yl]-2-fluorobenzoic acid;(2R)-4-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-(difluoromethyl)pyrimidin-4-yl]-2-fluorophenyl]-2-methyl-4-oxobutanenitrile?
The IUPAC name of (2S)-2-aminopropanenitrile;4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-(difluoromethyl)pyrimidin-4-yl]-2-fluorobenzoic acid;(2R)-4-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-(difluoromethyl)pyrimidin-4-yl]-2-fluorophenyl]-2-methyl-4-oxobutanenitrile (CID 167597043) is (2S)-2-aminopropanenitrile;4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-(difluoromethyl)pyrimidin-4-yl]-2-fluorobenzoic acid;(2R)-4-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-(difluoromethyl)pyrimidin-4-yl]-2-fluorophenyl]-2-methyl-4-oxobutanenitrile.
What is the SMILES notation for (2S)-2-aminopropanenitrile;4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-(difluoromethyl)pyrimidin-4-yl]-2-fluorobenzoic acid;(2R)-4-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-(difluoromethyl)pyrimidin-4-yl]-2-fluorophenyl]-2-methyl-4-oxobutanenitrile?
The canonical SMILES for (2S)-2-aminopropanenitrile;4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-(difluoromethyl)pyrimidin-4-yl]-2-fluorobenzoic acid;(2R)-4-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-(difluoromethyl)pyrimidin-4-yl]-2-fluorophenyl]-2-methyl-4-oxobutanenitrile is C[C@@H](C#N)CC(=O)c1ccc(-c2nc(Nc3cnn(C4CC4)c3)ncc2C(F)F)cc1F.C[C@H](N)C#N.O=C(O)c1ccc(-c2nc(Nc3cnn(C4CC4)c3)ncc2C(F)F)cc1F.
What is the InChIKey of (2S)-2-aminopropanenitrile;4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-(difluoromethyl)pyrimidin-4-yl]-2-fluorobenzoic acid;(2R)-4-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-(difluoromethyl)pyrimidin-4-yl]-2-fluorophenyl]-2-methyl-4-oxobutanenitrile?
The InChIKey is JFCXNHHZMGBZLG-FWVMNCLWSA-N. The full InChI is InChI=1S/C22H19F3N6O.C18H14F3N5O2.C3H6N2/c1-12(8-26)6-19(32)16-5-2-13(7-18(16)23)20-17(21(24)25)10-27-22(30-20)29-14-9-28-31(11-14)15-3-4-15;19-14-5-9(1-4-12(14)17(27)28)15-13(16(20)21)7-22-18(25-15)24-10-6-23-26(8-10)11-2-3-11;1-3(5)2-4/h2,5,7,9-12,15,21H,3-4,6H2,1H3,(H,27,29,30);1,4-8,11,16H,2-3H2,(H,27,28)(H,22,24,25);3H,5H2,1H3/t12-;;3-/m1.0/s1.
What are the key properties of (2S)-2-aminopropanenitrile;4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-(difluoromethyl)pyrimidin-4-yl]-2-fluorobenzoic acid;(2R)-4-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-(difluoromethyl)pyrimidin-4-yl]-2-fluorophenyl]-2-methyl-4-oxobutanenitrile?
(2S)-2-aminopropanenitrile;4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-(difluoromethyl)pyrimidin-4-yl]-2-fluorobenzoic acid;(2R)-4-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-(difluoromethyl)pyrimidin-4-yl]-2-fluorophenyl]-2-methyl-4-oxobutanenitrile has a molecular weight of 899.86 g/mol, XLogP of 9.28, 14 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-aminopropanenitrile;4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-(difluoromethyl)pyrimidin-4-yl]-2-fluorobenzoic acid;(2R)-4-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-(difluoromethyl)pyrimidin-4-yl]-2-fluorophenyl]-2-methyl-4-oxobutanenitrile is sourced from PubChem (CID 167597043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).