1-N-[5-fluoro-4-[3-[(1-fluorocyclopropyl)methylamino]phenyl]-2-pyridinyl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine

C25H34F2N4O — CID 77337390

IUPAC1-N-[5-fluoro-4-[3-[(1-fluorocyclopropyl)methylamino]phenyl]-2-pyridinyl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine
SMILESCOCC(C)NC1CCC(Nc2cc(-c3cccc(NCC4(F)CC4)c3)c(F)cn2)CC1
InChIInChI=1S/C25H34F2N4O/c1-17(15-32-2)30-19-6-8-20(9-7-19)31-24-13-22(23(26)14-28-24)18-4-3-5-21(12-18)29-16-25(27)10-11-25/h3-5,12-14,17,19-20,29-30H,6-11,15-16H2,1-2H3,(H,28,31)
InChIKeyOFICILQODPBRSI-UHFFFAOYSA-N
MW444.57 g/mol
LogP5.15
Rot. Bonds10

About 1-N-[5-fluoro-4-[3-[(1-fluorocyclopropyl)methylamino]phenyl]-2-pyridinyl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine

1-N-[5-fluoro-4-[3-[(1-fluorocyclopropyl)methylamino]phenyl]-2-pyridinyl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine (PubChem CID 77337390) has the molecular formula C25H34F2N4O and a molecular weight of 444.57 g/mol. Its IUPAC name is 1-N-[5-fluoro-4-[3-[(1-fluorocyclopropyl)methylamino]phenyl]-2-pyridinyl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine.

Molecular Properties

Compound Name1-N-[5-fluoro-4-[3-[(1-fluorocyclopropyl)methylamino]phenyl]-2-pyridinyl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine
PubChem CID77337390
Molecular FormulaC25H34F2N4O
Molecular Weight444.57 g/mol
Exact Mass444.27
IUPAC Name1-N-[5-fluoro-4-[3-[(1-fluorocyclopropyl)methylamino]phenyl]-2-pyridinyl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine
SMILESCOCC(C)NC1CCC(Nc2cc(-c3cccc(NCC4(F)CC4)c3)c(F)cn2)CC1
InChIInChI=1S/C25H34F2N4O/c1-17(15-32-2)30-19-6-8-20(9-7-19)31-24-13-22(23(26)14-28-24)18-4-3-5-21(12-18)29-16-25(27)10-11-25/h3-5,12-14,17,19-20,29-30H,6-11,15-16H2,1-2H3,(H,28,31)
InChIKeyOFICILQODPBRSI-UHFFFAOYSA-N
XLogP5.15
TPSA58.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.57
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-N-[5-fluoro-4-[3-[(1-fluorocyclopropyl)methylamino]phenyl]-2-pyridinyl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[3-[5-fluoro-2-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]anilino]methyl]cyclopropan-1-ol
CID 67691985
1-N-[5-fluoro-4-[2-fluoro-5-[(1-fluorocyclopropyl)methylamino]phenyl]-2-pyridinyl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine
CID 77337420
1-N-[5-fluoro-4-[2-fluoro-5-[(1-fluorocyclopropyl)methylamino]phenyl]-2-pyridinyl]-4-N-[(2S)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine
CID 67692039
1-N-[5-fluoro-4-[2-fluoro-5-[(1-methoxycyclopropyl)methylamino]phenyl]-2-pyridinyl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine
CID 77337589
1-[[3-[5-chloro-2-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]-4-pyridinyl]anilino]methyl]cyclopropane-1-carbonitrile
CID 77337821
1-N-[5-fluoro-4-[2-fluoro-5-[(4-methoxyoxan-4-yl)methylamino]phenyl]-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine
CID 67691970
1-[[[5-[5-fluoro-2-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]-4-pyridinyl]pyridazin-3-yl]amino]methyl]cyclopropane-1-carbonitrile
CID 123968270
4-N-[5-fluoro-4-[3-[(4-methoxyoxan-4-yl)methylamino]phenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine
CID 67692090
1-N-[5-fluoro-4-[6-fluoro-5-[(4-methyloxan-4-yl)methylamino]-3-pyridinyl]-2-pyridinyl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine
CID 77329055
4-N-[5-fluoro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine
CID 123207168
4-N-[5-chloro-4-[3-[(4-fluorooxan-4-yl)methylamino]phenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine
CID 67692061
1-N-[5-chloro-4-[4-[(1-methylcyclopropyl)methylamino]-2-pyridinyl]-2-pyridinyl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine
CID 123585656

Frequently Asked Questions

What is the IUPAC name of 1-N-[5-fluoro-4-[3-[(1-fluorocyclopropyl)methylamino]phenyl]-2-pyridinyl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine?
The IUPAC name of 1-N-[5-fluoro-4-[3-[(1-fluorocyclopropyl)methylamino]phenyl]-2-pyridinyl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine (CID 77337390) is 1-N-[5-fluoro-4-[3-[(1-fluorocyclopropyl)methylamino]phenyl]-2-pyridinyl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine.
What is the SMILES notation for 1-N-[5-fluoro-4-[3-[(1-fluorocyclopropyl)methylamino]phenyl]-2-pyridinyl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine?
The canonical SMILES for 1-N-[5-fluoro-4-[3-[(1-fluorocyclopropyl)methylamino]phenyl]-2-pyridinyl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine is COCC(C)NC1CCC(Nc2cc(-c3cccc(NCC4(F)CC4)c3)c(F)cn2)CC1.
What is the InChIKey of 1-N-[5-fluoro-4-[3-[(1-fluorocyclopropyl)methylamino]phenyl]-2-pyridinyl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine?
The InChIKey is OFICILQODPBRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F2N4O/c1-17(15-32-2)30-19-6-8-20(9-7-19)31-24-13-22(23(26)14-28-24)18-4-3-5-21(12-18)29-16-25(27)10-11-25/h3-5,12-14,17,19-20,29-30H,6-11,15-16H2,1-2H3,(H,28,31).
What are the key properties of 1-N-[5-fluoro-4-[3-[(1-fluorocyclopropyl)methylamino]phenyl]-2-pyridinyl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine?
1-N-[5-fluoro-4-[3-[(1-fluorocyclopropyl)methylamino]phenyl]-2-pyridinyl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine has a molecular weight of 444.57 g/mol, XLogP of 5.15, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[5-fluoro-4-[3-[(1-fluorocyclopropyl)methylamino]phenyl]-2-pyridinyl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine is sourced from PubChem (CID 77337390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).