N-[3-[3-cyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-2-cyclopropyl-6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]pyrimidine-4-carboxamide

C30H34F2N8O — CID 155324601

IUPACN-[3-[3-cyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-2-cyclopropyl-6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]pyrimidine-4-carboxamide
SMILESC[C@@H]1CN(Cc2cc(C(=O)Nc3cccc(C4(Cc5nncn5C)CC(C#N)C4)c3)nc(C3CC3)n2)CCC1(F)F
InChIInChI=1S/C30H34F2N8O/c1-19-16-40(9-8-30(19,31)32)17-24-11-25(37-27(35-24)21-6-7-21)28(41)36-23-5-3-4-22(10-23)29(12-20(13-29)15-33)14-26-38-34-18-39(26)2/h3-5,10-11,18-21H,6-9,12-14,16-17H2,1-2H3,(H,36,41)/t19-,20?,29?/m1/s1
InChIKeyUDNQDVZMHAVWHC-ZDSGKMOVSA-N
MW560.65 g/mol
LogP4.63
Rot. Bonds8

About N-[3-[3-cyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-2-cyclopropyl-6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]pyrimidine-4-carboxamide

N-[3-[3-cyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-2-cyclopropyl-6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]pyrimidine-4-carboxamide (PubChem CID 155324601) has the molecular formula C30H34F2N8O and a molecular weight of 560.65 g/mol. Its IUPAC name is N-[3-[3-cyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-2-cyclopropyl-6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[3-cyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-2-cyclopropyl-6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]pyrimidine-4-carboxamide
PubChem CID155324601
Molecular FormulaC30H34F2N8O
Molecular Weight560.65 g/mol
Exact Mass560.28
IUPAC NameN-[3-[3-cyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-2-cyclopropyl-6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]pyrimidine-4-carboxamide
SMILESC[C@@H]1CN(Cc2cc(C(=O)Nc3cccc(C4(Cc5nncn5C)CC(C#N)C4)c3)nc(C3CC3)n2)CCC1(F)F
InChIInChI=1S/C30H34F2N8O/c1-19-16-40(9-8-30(19,31)32)17-24-11-25(37-27(35-24)21-6-7-21)28(41)36-23-5-3-4-22(10-23)29(12-20(13-29)15-33)14-26-38-34-18-39(26)2/h3-5,10-11,18-21H,6-9,12-14,16-17H2,1-2H3,(H,36,41)/t19-,20?,29?/m1/s1
InChIKeyUDNQDVZMHAVWHC-ZDSGKMOVSA-N
XLogP4.63
TPSA112.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.65
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[3-[3-cyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-2-cyclopropyl-6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]pyrimidine-4-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

2-Cyclopropyl-6-methyl-N-[3-[3-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-3-oxetanyl]phenyl]-4-pyrimidinecarboxamide
CID 139350084
2-cyclopropyl-N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]pyrimidine-4-carboxamide
CID 139360604
2-cyclopropyl-6-methyl-N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]pyrimidine-4-carboxamide
CID 139360994
6-cyclopropyl-4-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyridine-2-carboxamide
CID 155190798
3-[3-[4-cyclopropyl-1-oxo-6-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]-3H-pyrrolo[3,4-c]pyridin-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile
CID 155324578
N-[3-[(6R)-8-amino-6-methyl-5H-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 155513259
N-[3-[(6R)-8-amino-6-methyl-5H-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 155536618
USRE48711, Example 59
CID 49870614
USRE48711, Example 189
CID 58102935
USRE48711, Example 171
CID 58102945
USRE48711, Example 257
CID 58102964
USRE48711, Example 52
CID 58102971

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-cyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-2-cyclopropyl-6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]pyrimidine-4-carboxamide?
The IUPAC name of N-[3-[3-cyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-2-cyclopropyl-6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]pyrimidine-4-carboxamide (CID 155324601) is N-[3-[3-cyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-2-cyclopropyl-6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]pyrimidine-4-carboxamide.
What is the SMILES notation for N-[3-[3-cyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-2-cyclopropyl-6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]pyrimidine-4-carboxamide?
The canonical SMILES for N-[3-[3-cyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-2-cyclopropyl-6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]pyrimidine-4-carboxamide is C[C@@H]1CN(Cc2cc(C(=O)Nc3cccc(C4(Cc5nncn5C)CC(C#N)C4)c3)nc(C3CC3)n2)CCC1(F)F.
What is the InChIKey of N-[3-[3-cyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-2-cyclopropyl-6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]pyrimidine-4-carboxamide?
The InChIKey is UDNQDVZMHAVWHC-ZDSGKMOVSA-N. The full InChI is InChI=1S/C30H34F2N8O/c1-19-16-40(9-8-30(19,31)32)17-24-11-25(37-27(35-24)21-6-7-21)28(41)36-23-5-3-4-22(10-23)29(12-20(13-29)15-33)14-26-38-34-18-39(26)2/h3-5,10-11,18-21H,6-9,12-14,16-17H2,1-2H3,(H,36,41)/t19-,20?,29?/m1/s1.
What are the key properties of N-[3-[3-cyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-2-cyclopropyl-6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]pyrimidine-4-carboxamide?
N-[3-[3-cyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-2-cyclopropyl-6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]pyrimidine-4-carboxamide has a molecular weight of 560.65 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-cyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-2-cyclopropyl-6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 155324601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).