6-(4,4-difluorocyclohexyl)-N-[6-(difluoromethyl)-3-pyridinyl]-2-(3-methylimidazol-4-yl)pyrimidine-4-carboxamide

C21H20F4N6O — CID 166481298

IUPAC6-(4,4-difluorocyclohexyl)-N-[6-(difluoromethyl)-3-pyridinyl]-2-(3-methylimidazol-4-yl)pyrimidine-4-carboxamide
SMILESCn1cncc1-c1nc(C(=O)Nc2ccc(C(F)F)nc2)cc(C2CCC(F)(F)CC2)n1
InChIInChI=1S/C21H20F4N6O/c1-31-11-26-10-17(31)19-29-15(12-4-6-21(24,25)7-5-12)8-16(30-19)20(32)28-13-2-3-14(18(22)23)27-9-13/h2-3,8-12,18H,4-7H2,1H3,(H,28,32)
InChIKeyXHGGZWDYJBBJIL-UHFFFAOYSA-N
MW448.42 g/mol
LogP4.75
Rot. Bonds5

About 6-(4,4-difluorocyclohexyl)-N-[6-(difluoromethyl)-3-pyridinyl]-2-(3-methylimidazol-4-yl)pyrimidine-4-carboxamide

6-(4,4-difluorocyclohexyl)-N-[6-(difluoromethyl)-3-pyridinyl]-2-(3-methylimidazol-4-yl)pyrimidine-4-carboxamide (PubChem CID 166481298) has the molecular formula C21H20F4N6O and a molecular weight of 448.42 g/mol. Its IUPAC name is 6-(4,4-difluorocyclohexyl)-N-[6-(difluoromethyl)-3-pyridinyl]-2-(3-methylimidazol-4-yl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(4,4-difluorocyclohexyl)-N-[6-(difluoromethyl)-3-pyridinyl]-2-(3-methylimidazol-4-yl)pyrimidine-4-carboxamide
PubChem CID166481298
Molecular FormulaC21H20F4N6O
Molecular Weight448.42 g/mol
Exact Mass448.16
IUPAC Name6-(4,4-difluorocyclohexyl)-N-[6-(difluoromethyl)-3-pyridinyl]-2-(3-methylimidazol-4-yl)pyrimidine-4-carboxamide
SMILESCn1cncc1-c1nc(C(=O)Nc2ccc(C(F)F)nc2)cc(C2CCC(F)(F)CC2)n1
InChIInChI=1S/C21H20F4N6O/c1-31-11-26-10-17(31)19-29-15(12-4-6-21(24,25)7-5-12)8-16(30-19)20(32)28-13-2-3-14(18(22)23)27-9-13/h2-3,8-12,18H,4-7H2,1H3,(H,28,32)
InChIKeyXHGGZWDYJBBJIL-UHFFFAOYSA-N
XLogP4.75
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.42
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 644241
Radotinib
CID 16063245
Olorofim
CID 91885568
Ck-2127107
CID 67454400
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Nilotinib Hydrochloride Anhydrous
CID 16006490
Ddr-trk-1
CID 121231414
6-cyclopropyl-N-[2-(dimethylcarbamoyl)-3-fluorophenyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
CID 58548152
N-[2-(azetidine-1-carbonyl)-5-fluorophenyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
CID 58548219
6-cyclopropyl-N-[4-fluoro-2-(methylcarbamoyl)phenyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
CID 58548285
6-cyclopropyl-N-[4,5-difluoro-2-(methylcarbamoyl)phenyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
CID 58548299
6-cyclopropyl-N-[3,5-difluoro-2-(methylcarbamoyl)phenyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
CID 58548325

Frequently Asked Questions

What is the IUPAC name of 6-(4,4-difluorocyclohexyl)-N-[6-(difluoromethyl)-3-pyridinyl]-2-(3-methylimidazol-4-yl)pyrimidine-4-carboxamide?
The IUPAC name of 6-(4,4-difluorocyclohexyl)-N-[6-(difluoromethyl)-3-pyridinyl]-2-(3-methylimidazol-4-yl)pyrimidine-4-carboxamide (CID 166481298) is 6-(4,4-difluorocyclohexyl)-N-[6-(difluoromethyl)-3-pyridinyl]-2-(3-methylimidazol-4-yl)pyrimidine-4-carboxamide.
What is the SMILES notation for 6-(4,4-difluorocyclohexyl)-N-[6-(difluoromethyl)-3-pyridinyl]-2-(3-methylimidazol-4-yl)pyrimidine-4-carboxamide?
The canonical SMILES for 6-(4,4-difluorocyclohexyl)-N-[6-(difluoromethyl)-3-pyridinyl]-2-(3-methylimidazol-4-yl)pyrimidine-4-carboxamide is Cn1cncc1-c1nc(C(=O)Nc2ccc(C(F)F)nc2)cc(C2CCC(F)(F)CC2)n1.
What is the InChIKey of 6-(4,4-difluorocyclohexyl)-N-[6-(difluoromethyl)-3-pyridinyl]-2-(3-methylimidazol-4-yl)pyrimidine-4-carboxamide?
The InChIKey is XHGGZWDYJBBJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N6O/c1-31-11-26-10-17(31)19-29-15(12-4-6-21(24,25)7-5-12)8-16(30-19)20(32)28-13-2-3-14(18(22)23)27-9-13/h2-3,8-12,18H,4-7H2,1H3,(H,28,32).
What are the key properties of 6-(4,4-difluorocyclohexyl)-N-[6-(difluoromethyl)-3-pyridinyl]-2-(3-methylimidazol-4-yl)pyrimidine-4-carboxamide?
6-(4,4-difluorocyclohexyl)-N-[6-(difluoromethyl)-3-pyridinyl]-2-(3-methylimidazol-4-yl)pyrimidine-4-carboxamide has a molecular weight of 448.42 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4,4-difluorocyclohexyl)-N-[6-(difluoromethyl)-3-pyridinyl]-2-(3-methylimidazol-4-yl)pyrimidine-4-carboxamide is sourced from PubChem (CID 166481298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).