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

C25H33F3N4O — CID 77337420

IUPAC1-N-[5-fluoro-4-[2-fluoro-5-[(1-fluorocyclopropyl)methylamino]phenyl]-2-pyridinyl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine
SMILESCOCC(C)NC1CCC(Nc2cc(-c3cc(NCC4(F)CC4)ccc3F)c(F)cn2)CC1
InChIInChI=1S/C25H33F3N4O/c1-16(14-33-2)31-17-3-5-18(6-4-17)32-24-12-21(23(27)13-29-24)20-11-19(7-8-22(20)26)30-15-25(28)9-10-25/h7-8,11-13,16-18,30-31H,3-6,9-10,14-15H2,1-2H3,(H,29,32)
InChIKeyDZBDHPRBJPWFOK-UHFFFAOYSA-N
MW462.56 g/mol
LogP5.29
Rot. Bonds10

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

1-N-[5-fluoro-4-[2-fluoro-5-[(1-fluorocyclopropyl)methylamino]phenyl]-2-pyridinyl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine (PubChem CID 77337420) has the molecular formula C25H33F3N4O and a molecular weight of 462.56 g/mol. Its IUPAC name is 1-N-[5-fluoro-4-[2-fluoro-5-[(1-fluorocyclopropyl)methylamino]phenyl]-2-pyridinyl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine.

Molecular Properties

Compound Name1-N-[5-fluoro-4-[2-fluoro-5-[(1-fluorocyclopropyl)methylamino]phenyl]-2-pyridinyl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine
PubChem CID77337420
Molecular FormulaC25H33F3N4O
Molecular Weight462.56 g/mol
Exact Mass462.26
IUPAC Name1-N-[5-fluoro-4-[2-fluoro-5-[(1-fluorocyclopropyl)methylamino]phenyl]-2-pyridinyl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine
SMILESCOCC(C)NC1CCC(Nc2cc(-c3cc(NCC4(F)CC4)ccc3F)c(F)cn2)CC1
InChIInChI=1S/C25H33F3N4O/c1-16(14-33-2)31-17-3-5-18(6-4-17)32-24-12-21(23(27)13-29-24)20-11-19(7-8-22(20)26)30-15-25(28)9-10-25/h7-8,11-13,16-18,30-31H,3-6,9-10,14-15H2,1-2H3,(H,29,32)
InChIKeyDZBDHPRBJPWFOK-UHFFFAOYSA-N
XLogP5.29
TPSA58.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.56
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

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-N-[5-fluoro-4-[3-[(1-fluorocyclopropyl)methylamino]phenyl]-2-pyridinyl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine
CID 77337390
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-[[3-[5-fluoro-2-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]anilino]methyl]cyclopropan-1-ol
CID 67691985
1-[[4-fluoro-3-[5-fluoro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]-4-pyridinyl]anilino]methyl]cyclopropane-1-carbonitrile
CID 67693269
1-[[[5-[5-fluoro-2-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]-4-pyridinyl]pyridazin-3-yl]amino]methyl]cyclopropane-1-carbonitrile
CID 123968270
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
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
1-[[3-[5-chloro-2-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]-4-pyridinyl]anilino]methyl]cyclopropane-1-carbonitrile
CID 77337821
1-N-[5-chloro-4-[6-fluoro-5-[(1-methylcyclopropyl)methylamino]-3-pyridinyl]-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine
CID 67644348
4-[[5-[5-chloro-2-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]-2-fluoroanilino]methyl]oxan-4-ol
CID 67689933

Frequently Asked Questions

What is the IUPAC name of 1-N-[5-fluoro-4-[2-fluoro-5-[(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-[2-fluoro-5-[(1-fluorocyclopropyl)methylamino]phenyl]-2-pyridinyl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine (CID 77337420) is 1-N-[5-fluoro-4-[2-fluoro-5-[(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-[2-fluoro-5-[(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-[2-fluoro-5-[(1-fluorocyclopropyl)methylamino]phenyl]-2-pyridinyl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine is COCC(C)NC1CCC(Nc2cc(-c3cc(NCC4(F)CC4)ccc3F)c(F)cn2)CC1.
What is the InChIKey of 1-N-[5-fluoro-4-[2-fluoro-5-[(1-fluorocyclopropyl)methylamino]phenyl]-2-pyridinyl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine?
The InChIKey is DZBDHPRBJPWFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F3N4O/c1-16(14-33-2)31-17-3-5-18(6-4-17)32-24-12-21(23(27)13-29-24)20-11-19(7-8-22(20)26)30-15-25(28)9-10-25/h7-8,11-13,16-18,30-31H,3-6,9-10,14-15H2,1-2H3,(H,29,32).
What are the key properties of 1-N-[5-fluoro-4-[2-fluoro-5-[(1-fluorocyclopropyl)methylamino]phenyl]-2-pyridinyl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine?
1-N-[5-fluoro-4-[2-fluoro-5-[(1-fluorocyclopropyl)methylamino]phenyl]-2-pyridinyl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine has a molecular weight of 462.56 g/mol, XLogP of 5.29, 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-[2-fluoro-5-[(1-fluorocyclopropyl)methylamino]phenyl]-2-pyridinyl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine is sourced from PubChem (CID 77337420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).