4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(4-propan-2-ylcyclohexyl)ethyl]pyrimidine

C27H36F3N3 — CID 160656842

IUPAC4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(4-propan-2-ylcyclohexyl)ethyl]pyrimidine
SMILESCC(C)C1CCC(CCc2ncnc(N3CCCC3c3ccc(C(C)(F)F)cc3)c2F)CC1
InChIInChI=1S/C27H36F3N3/c1-18(2)20-9-6-19(7-10-20)8-15-23-25(28)26(32-17-31-23)33-16-4-5-24(33)21-11-13-22(14-12-21)27(3,29)30/h11-14,17-20,24H,4-10,15-16H2,1-3H3
InChIKeyIJOHZVKPCUEHOZ-UHFFFAOYSA-N
MW459.60 g/mol
LogP7.46
Rot. Bonds7

About 4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(4-propan-2-ylcyclohexyl)ethyl]pyrimidine

4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(4-propan-2-ylcyclohexyl)ethyl]pyrimidine (PubChem CID 160656842) has the molecular formula C27H36F3N3 and a molecular weight of 459.60 g/mol. Its IUPAC name is 4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(4-propan-2-ylcyclohexyl)ethyl]pyrimidine.

Molecular Properties

Compound Name4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(4-propan-2-ylcyclohexyl)ethyl]pyrimidine
PubChem CID160656842
Molecular FormulaC27H36F3N3
Molecular Weight459.60 g/mol
Exact Mass459.29
IUPAC Name4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(4-propan-2-ylcyclohexyl)ethyl]pyrimidine
SMILESCC(C)C1CCC(CCc2ncnc(N3CCCC3c3ccc(C(C)(F)F)cc3)c2F)CC1
InChIInChI=1S/C27H36F3N3/c1-18(2)20-9-6-19(7-10-20)8-15-23-25(28)26(32-17-31-23)33-16-4-5-24(33)21-11-13-22(14-12-21)27(3,29)30/h11-14,17-20,24H,4-10,15-16H2,1-3H3
InChIKeyIJOHZVKPCUEHOZ-UHFFFAOYSA-N
XLogP7.46
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.60
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-[3-(1,2,4-triazol-1-ylmethyl)phenyl]ethyl]pyrimidine
CID 157277590
[4-[2-[5-fluoro-6-[(2R)-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]ethyl]phenyl]methanol
CID 152812528
5-fluoro-N-[(4-methylcyclohexyl)methyl]-6-[(2R)-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine
CID 166769432
5-[2-[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]ethyl]-1H-pyridin-2-one
CID 148717756
6-[(2R)-2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-N-[(1-propylcyclobutyl)methyl]pyrimidin-4-amine
CID 166776031
5-fluoro-4-[2-[3-(1,2,4-triazol-1-ylmethyl)phenyl]ethyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidine
CID 159844312
5-fluoro-N-[(1-oxothiolan-2-yl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine
CID 166776103
N-(cyclopentylmethyl)-6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-amine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(4-methylsulfonylphenyl)ethyl]pyrimidine;4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]thiane 1,1-dioxide;5-fluoro-N-[(3-methyloxolan-3-yl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine;5-fluoro-N-[(4-propyloxan-4-yl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine
CID 161385705
5-fluoro-N-[(1-fluorocyclohexyl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-amine
CID 166776040
1-cyclopentyl-5-[[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]methyl]piperidin-2-one
CID 166776059
2-[[6-[2-[2-chloro-4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentanamide;2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetic acid;bis(3-[[5-fluoro-6-[4-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]-5-methylhexan-2-one)
CID 158400410
1-[1-(6-ethyl-5-fluoropyrimidin-4-yl)pyrrolidin-2-yl]propan-2-amine
CID 112748054

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(4-propan-2-ylcyclohexyl)ethyl]pyrimidine?
The IUPAC name of 4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(4-propan-2-ylcyclohexyl)ethyl]pyrimidine (CID 160656842) is 4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(4-propan-2-ylcyclohexyl)ethyl]pyrimidine.
What is the SMILES notation for 4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(4-propan-2-ylcyclohexyl)ethyl]pyrimidine?
The canonical SMILES for 4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(4-propan-2-ylcyclohexyl)ethyl]pyrimidine is CC(C)C1CCC(CCc2ncnc(N3CCCC3c3ccc(C(C)(F)F)cc3)c2F)CC1.
What is the InChIKey of 4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(4-propan-2-ylcyclohexyl)ethyl]pyrimidine?
The InChIKey is IJOHZVKPCUEHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F3N3/c1-18(2)20-9-6-19(7-10-20)8-15-23-25(28)26(32-17-31-23)33-16-4-5-24(33)21-11-13-22(14-12-21)27(3,29)30/h11-14,17-20,24H,4-10,15-16H2,1-3H3.
What are the key properties of 4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(4-propan-2-ylcyclohexyl)ethyl]pyrimidine?
4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(4-propan-2-ylcyclohexyl)ethyl]pyrimidine has a molecular weight of 459.60 g/mol, XLogP of 7.46, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(4-propan-2-ylcyclohexyl)ethyl]pyrimidine is sourced from PubChem (CID 160656842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).