4-[1-amino-2-[[1-(3,4-difluorophenyl)cyclobutyl]methylamino]-2-oxoethyl]-N-pyridin-4-ylcyclohexane-1-carboxamide

C25H30F2N4O2 — CID 90290831

IUPAC4-[1-amino-2-[[1-(3,4-difluorophenyl)cyclobutyl]methylamino]-2-oxoethyl]-N-pyridin-4-ylcyclohexane-1-carboxamide
SMILESNC(C(=O)NCC1(c2ccc(F)c(F)c2)CCC1)C1CCC(C(=O)Nc2ccncc2)CC1
InChIInChI=1S/C25H30F2N4O2/c26-20-7-6-18(14-21(20)27)25(10-1-11-25)15-30-24(33)22(28)16-2-4-17(5-3-16)23(32)31-19-8-12-29-13-9-19/h6-9,12-14,16-17,22H,1-5,10-11,15,28H2,(H,30,33)(H,29,31,32)
InChIKeyBYCKDQRUIJHCIZ-UHFFFAOYSA-N
MW456.54 g/mol
LogP3.67
Rot. Bonds7

About 4-[1-amino-2-[[1-(3,4-difluorophenyl)cyclobutyl]methylamino]-2-oxoethyl]-N-pyridin-4-ylcyclohexane-1-carboxamide

4-[1-amino-2-[[1-(3,4-difluorophenyl)cyclobutyl]methylamino]-2-oxoethyl]-N-pyridin-4-ylcyclohexane-1-carboxamide (PubChem CID 90290831) has the molecular formula C25H30F2N4O2 and a molecular weight of 456.54 g/mol. Its IUPAC name is 4-[1-amino-2-[[1-(3,4-difluorophenyl)cyclobutyl]methylamino]-2-oxoethyl]-N-pyridin-4-ylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[1-amino-2-[[1-(3,4-difluorophenyl)cyclobutyl]methylamino]-2-oxoethyl]-N-pyridin-4-ylcyclohexane-1-carboxamide
PubChem CID90290831
Molecular FormulaC25H30F2N4O2
Molecular Weight456.54 g/mol
Exact Mass456.23
IUPAC Name4-[1-amino-2-[[1-(3,4-difluorophenyl)cyclobutyl]methylamino]-2-oxoethyl]-N-pyridin-4-ylcyclohexane-1-carboxamide
SMILESNC(C(=O)NCC1(c2ccc(F)c(F)c2)CCC1)C1CCC(C(=O)Nc2ccncc2)CC1
InChIInChI=1S/C25H30F2N4O2/c26-20-7-6-18(14-21(20)27)25(10-1-11-25)15-30-24(33)22(28)16-2-4-17(5-3-16)23(32)31-19-8-12-29-13-9-19/h6-9,12-14,16-17,22H,1-5,10-11,15,28H2,(H,30,33)(H,29,31,32)
InChIKeyBYCKDQRUIJHCIZ-UHFFFAOYSA-N
XLogP3.67
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-amino-2-[[1-(3,4-difluorophenyl)cyclopropyl]methylamino]-2-oxoethyl]-N-pyridin-4-ylcyclohexane-1-carboxamide
CID 90290829
4-[1-amino-2-[[1-(4-fluorophenyl)cyclobutyl]methylamino]-2-oxoethyl]-N-pyridin-4-ylcyclohexane-1-carboxamide
CID 90290812
4-[1-amino-2-[[1-(4-fluorophenyl)cyclopropyl]methylamino]-2-oxoethyl]-N-pyridin-4-ylcyclohexane-1-carboxamide
CID 90290815
4-[1-amino-2-[[1-(4-chlorophenyl)cyclopropyl]methylamino]-2-oxoethyl]-N-pyridin-4-ylcyclohexane-1-carboxamide;tert-butyl N-[2-[[1-(4-chlorophenyl)cyclopropyl]methylamino]-2-oxo-1-[4-(pyridin-4-ylcarbamoyl)cyclohexyl]ethyl]carbamate
CID 161354963
4-[1-amino-2-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-2-oxoethyl]-N-pyridin-4-ylcyclohexane-1-carboxamide
CID 90290813
4-[1-amino-2-[[1-(4-chlorophenyl)cyclopropyl]methylamino]-2-oxoethyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexane-1-carboxamide
CID 90290850
4-[1-amino-2-[[1-(2,4-difluorophenyl)cyclopropyl]methylamino]-2-oxoethyl]-N-pyridin-4-ylpiperidine-1-carboxamide
CID 86762956
4-[1-amino-2-(2,3-dihydro-1-benzofuran-3-ylamino)-2-oxoethyl]-N-pyridin-4-ylcyclohexane-1-carboxamide
CID 90290908
2-amino-N-[[1-(4-fluorophenyl)cyclopentyl]methyl]-2-(oxan-4-yl)acetamide;hydrochloride
CID 120788149
4-[1-amino-2-[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methylamino]-2-oxoethyl]-N-pyridin-4-ylpiperidine-1-carboxamide
CID 86763007
2-amino-N-[[1-(4-fluorophenyl)cyclohexyl]methyl]-2-(oxan-4-yl)acetamide;hydrochloride
CID 120789789
4-[1-amino-2-[[2-(4-fluorophenyl)acetyl]amino]ethyl]-N-pyridin-4-ylcyclohexane-1-carboxamide
CID 86762901

Frequently Asked Questions

What is the IUPAC name of 4-[1-amino-2-[[1-(3,4-difluorophenyl)cyclobutyl]methylamino]-2-oxoethyl]-N-pyridin-4-ylcyclohexane-1-carboxamide?
The IUPAC name of 4-[1-amino-2-[[1-(3,4-difluorophenyl)cyclobutyl]methylamino]-2-oxoethyl]-N-pyridin-4-ylcyclohexane-1-carboxamide (CID 90290831) is 4-[1-amino-2-[[1-(3,4-difluorophenyl)cyclobutyl]methylamino]-2-oxoethyl]-N-pyridin-4-ylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-[1-amino-2-[[1-(3,4-difluorophenyl)cyclobutyl]methylamino]-2-oxoethyl]-N-pyridin-4-ylcyclohexane-1-carboxamide?
The canonical SMILES for 4-[1-amino-2-[[1-(3,4-difluorophenyl)cyclobutyl]methylamino]-2-oxoethyl]-N-pyridin-4-ylcyclohexane-1-carboxamide is NC(C(=O)NCC1(c2ccc(F)c(F)c2)CCC1)C1CCC(C(=O)Nc2ccncc2)CC1.
What is the InChIKey of 4-[1-amino-2-[[1-(3,4-difluorophenyl)cyclobutyl]methylamino]-2-oxoethyl]-N-pyridin-4-ylcyclohexane-1-carboxamide?
The InChIKey is BYCKDQRUIJHCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2N4O2/c26-20-7-6-18(14-21(20)27)25(10-1-11-25)15-30-24(33)22(28)16-2-4-17(5-3-16)23(32)31-19-8-12-29-13-9-19/h6-9,12-14,16-17,22H,1-5,10-11,15,28H2,(H,30,33)(H,29,31,32).
What are the key properties of 4-[1-amino-2-[[1-(3,4-difluorophenyl)cyclobutyl]methylamino]-2-oxoethyl]-N-pyridin-4-ylcyclohexane-1-carboxamide?
4-[1-amino-2-[[1-(3,4-difluorophenyl)cyclobutyl]methylamino]-2-oxoethyl]-N-pyridin-4-ylcyclohexane-1-carboxamide has a molecular weight of 456.54 g/mol, XLogP of 3.67, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-amino-2-[[1-(3,4-difluorophenyl)cyclobutyl]methylamino]-2-oxoethyl]-N-pyridin-4-ylcyclohexane-1-carboxamide is sourced from PubChem (CID 90290831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).