N-[(1S)-1-cyanoethyl]-4-[2-[[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide

C24H25F2N7O — CID 154927935

IUPACN-[(1S)-1-cyanoethyl]-4-[2-[[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide
SMILESCc1cnc(Nc2cnn(C3CCC(F)(F)CC3)c2)nc1-c1ccc(C(=O)N[C@@H](C)C#N)cc1
InChIInChI=1S/C24H25F2N7O/c1-15-12-28-23(31-19-13-29-33(14-19)20-7-9-24(25,26)10-8-20)32-21(15)17-3-5-18(6-4-17)22(34)30-16(2)11-27/h3-6,12-14,16,20H,7-10H2,1-2H3,(H,30,34)(H,28,31,32)/t16-/m0/s1
InChIKeySRFKFDGSBJSBPW-INIZCTEOSA-N
MW465.51 g/mol
LogP4.78
Rot. Bonds6

About N-[(1S)-1-cyanoethyl]-4-[2-[[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide

N-[(1S)-1-cyanoethyl]-4-[2-[[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide (PubChem CID 154927935) has the molecular formula C24H25F2N7O and a molecular weight of 465.51 g/mol. Its IUPAC name is N-[(1S)-1-cyanoethyl]-4-[2-[[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[(1S)-1-cyanoethyl]-4-[2-[[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide
PubChem CID154927935
Molecular FormulaC24H25F2N7O
Molecular Weight465.51 g/mol
Exact Mass465.21
IUPAC NameN-[(1S)-1-cyanoethyl]-4-[2-[[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide
SMILESCc1cnc(Nc2cnn(C3CCC(F)(F)CC3)c2)nc1-c1ccc(C(=O)N[C@@H](C)C#N)cc1
InChIInChI=1S/C24H25F2N7O/c1-15-12-28-23(31-19-13-29-33(14-19)20-7-9-24(25,26)10-8-20)32-21(15)17-3-5-18(6-4-17)22(34)30-16(2)11-27/h3-6,12-14,16,20H,7-10H2,1-2H3,(H,30,34)(H,28,31,32)/t16-/m0/s1
InChIKeySRFKFDGSBJSBPW-INIZCTEOSA-N
XLogP4.78
TPSA108.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyanoethyl]-4-[2-[[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide?
The IUPAC name of N-[(1S)-1-cyanoethyl]-4-[2-[[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide (CID 154927935) is N-[(1S)-1-cyanoethyl]-4-[2-[[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide.
What is the SMILES notation for N-[(1S)-1-cyanoethyl]-4-[2-[[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide?
The canonical SMILES for N-[(1S)-1-cyanoethyl]-4-[2-[[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide is Cc1cnc(Nc2cnn(C3CCC(F)(F)CC3)c2)nc1-c1ccc(C(=O)N[C@@H](C)C#N)cc1.
What is the InChIKey of N-[(1S)-1-cyanoethyl]-4-[2-[[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide?
The InChIKey is SRFKFDGSBJSBPW-INIZCTEOSA-N. The full InChI is InChI=1S/C24H25F2N7O/c1-15-12-28-23(31-19-13-29-33(14-19)20-7-9-24(25,26)10-8-20)32-21(15)17-3-5-18(6-4-17)22(34)30-16(2)11-27/h3-6,12-14,16,20H,7-10H2,1-2H3,(H,30,34)(H,28,31,32)/t16-/m0/s1.
What are the key properties of N-[(1S)-1-cyanoethyl]-4-[2-[[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide?
N-[(1S)-1-cyanoethyl]-4-[2-[[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide has a molecular weight of 465.51 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyanoethyl]-4-[2-[[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide is sourced from PubChem (CID 154927935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).