4-[3-(3,4-difluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]-N-propan-2-ylcyclohexan-1-amine;4-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]-N-propan-2-ylcyclohexan-1-amine

C45H50F6N10 — CID 160799149

IUPAC4-[3-(3,4-difluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]-N-propan-2-ylcyclohexan-1-amine;4-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]-N-propan-2-ylcyclohexan-1-amine
SMILESCC(C)NC1CCC(c2[nH]nc(-c3ccc(F)c(C(F)(F)F)c3)c2-c2ccncn2)CC1.CC(C)NC1CCC(c2[nH]nc(-c3ccc(F)c(F)c3)c2-c2ccncn2)CC1
InChIInChI=1S/C23H25F4N5.C22H25F2N5/c1-13(2)30-16-6-3-14(4-7-16)21-20(19-9-10-28-12-29-19)22(32-31-21)15-5-8-18(24)17(11-15)23(25,26)27;1-13(2)27-16-6-3-14(4-7-16)21-20(19-9-10-25-12-26-19)22(29-28-21)15-5-8-17(23)18(24)11-15/h5,8-14,16,30H,3-4,6-7H2,1-2H3,(H,31,32);5,8-14,16,27H,3-4,6-7H2,1-2H3,(H,28,29)
InChIKeySCVHJKYWSJOWLO-UHFFFAOYSA-N
MW844.95 g/mol
LogP10.55
Rot. Bonds10

About 4-[3-(3,4-difluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]-N-propan-2-ylcyclohexan-1-amine;4-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]-N-propan-2-ylcyclohexan-1-amine

4-[3-(3,4-difluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]-N-propan-2-ylcyclohexan-1-amine;4-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]-N-propan-2-ylcyclohexan-1-amine (PubChem CID 160799149) has the molecular formula C45H50F6N10 and a molecular weight of 844.95 g/mol. Its IUPAC name is 4-[3-(3,4-difluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]-N-propan-2-ylcyclohexan-1-amine;4-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]-N-propan-2-ylcyclohexan-1-amine.

Molecular Properties

Compound Name4-[3-(3,4-difluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]-N-propan-2-ylcyclohexan-1-amine;4-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]-N-propan-2-ylcyclohexan-1-amine
PubChem CID160799149
Molecular FormulaC45H50F6N10
Molecular Weight844.95 g/mol
Exact Mass844.41
IUPAC Name4-[3-(3,4-difluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]-N-propan-2-ylcyclohexan-1-amine;4-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]-N-propan-2-ylcyclohexan-1-amine
SMILESCC(C)NC1CCC(c2[nH]nc(-c3ccc(F)c(C(F)(F)F)c3)c2-c2ccncn2)CC1.CC(C)NC1CCC(c2[nH]nc(-c3ccc(F)c(F)c3)c2-c2ccncn2)CC1
InChIInChI=1S/C23H25F4N5.C22H25F2N5/c1-13(2)30-16-6-3-14(4-7-16)21-20(19-9-10-28-12-29-19)22(32-31-21)15-5-8-18(24)17(11-15)23(25,26)27;1-13(2)27-16-6-3-14(4-7-16)21-20(19-9-10-25-12-26-19)22(29-28-21)15-5-8-17(23)18(24)11-15/h5,8-14,16,30H,3-4,6-7H2,1-2H3,(H,31,32);5,8-14,16,27H,3-4,6-7H2,1-2H3,(H,28,29)
InChIKeySCVHJKYWSJOWLO-UHFFFAOYSA-N
XLogP10.55
TPSA132.98 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.95
LogP ≤ 510.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-[3-(3,4-difluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]-N-propan-2-ylcyclohexan-1-amine;4-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]-N-propan-2-ylcyclohexan-1-amine with MolForge

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Related Compounds

Pyrazolo[1,5-b]pyridazine deriv. 79
CID 6539421
Pyrazolo[1,5-b]pyridazine deriv. 92
CID 6539434
Plk4-IN-4
CID 168279678
Pyrazolo[1,5-b]pyridazine deriv. 93
CID 6539435
N-[(1S)-1-phenylethyl]-4-[6-piperidin-4-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine;dihydrochloride
CID 45262774
2-(4-Fluorophenyl)-3-[2-(isopropylamino)-4-pyrimidinyl]-6-(trifluoromethyl)pyrazolo[1,5-a]pyridine
CID 11711359
3-(4-fluoro-1H-indazol-5-yl)-5-[4-fluoro-3-(trifluoromethyl)phenyl]-2-propan-2-ylpyrazolo[1,5-c]pyrimidine
CID 135222842
4-(1H-indazol-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 155537111
6-[4-[1-[2-(dimethylamino)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]piperidin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine
CID 71516767
5-[3-[7-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-N-propan-2-ylpyridin-3-amine
CID 136643071
3-[3-(Trifluoromethyl)phenyl]-4-[2-[[(S)-alpha-methylbenzyl]amino]-4-pyrimidinyl]-6-(4-piperidinyl)pyridazine
CID 9957797
4-[6-(4-methylpiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
CID 10279557

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,4-difluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]-N-propan-2-ylcyclohexan-1-amine;4-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]-N-propan-2-ylcyclohexan-1-amine?
The IUPAC name of 4-[3-(3,4-difluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]-N-propan-2-ylcyclohexan-1-amine;4-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]-N-propan-2-ylcyclohexan-1-amine (CID 160799149) is 4-[3-(3,4-difluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]-N-propan-2-ylcyclohexan-1-amine;4-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]-N-propan-2-ylcyclohexan-1-amine.
What is the SMILES notation for 4-[3-(3,4-difluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]-N-propan-2-ylcyclohexan-1-amine;4-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]-N-propan-2-ylcyclohexan-1-amine?
The canonical SMILES for 4-[3-(3,4-difluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]-N-propan-2-ylcyclohexan-1-amine;4-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]-N-propan-2-ylcyclohexan-1-amine is CC(C)NC1CCC(c2[nH]nc(-c3ccc(F)c(C(F)(F)F)c3)c2-c2ccncn2)CC1.CC(C)NC1CCC(c2[nH]nc(-c3ccc(F)c(F)c3)c2-c2ccncn2)CC1.
What is the InChIKey of 4-[3-(3,4-difluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]-N-propan-2-ylcyclohexan-1-amine;4-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]-N-propan-2-ylcyclohexan-1-amine?
The InChIKey is SCVHJKYWSJOWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F4N5.C22H25F2N5/c1-13(2)30-16-6-3-14(4-7-16)21-20(19-9-10-28-12-29-19)22(32-31-21)15-5-8-18(24)17(11-15)23(25,26)27;1-13(2)27-16-6-3-14(4-7-16)21-20(19-9-10-25-12-26-19)22(29-28-21)15-5-8-17(23)18(24)11-15/h5,8-14,16,30H,3-4,6-7H2,1-2H3,(H,31,32);5,8-14,16,27H,3-4,6-7H2,1-2H3,(H,28,29).
What are the key properties of 4-[3-(3,4-difluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]-N-propan-2-ylcyclohexan-1-amine;4-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]-N-propan-2-ylcyclohexan-1-amine?
4-[3-(3,4-difluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]-N-propan-2-ylcyclohexan-1-amine;4-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]-N-propan-2-ylcyclohexan-1-amine has a molecular weight of 844.95 g/mol, XLogP of 10.55, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,4-difluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]-N-propan-2-ylcyclohexan-1-amine;4-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]-N-propan-2-ylcyclohexan-1-amine is sourced from PubChem (CID 160799149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).