N-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-4-methoxypyrrolidine-3-carboxamide

C23H28ClFN4O3 — CID 77401904

IUPACN-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-4-methoxypyrrolidine-3-carboxamide
SMILESCOC1CNCC1C(=O)Nc1cc(-c2ccc(F)c(NCC3CCOCC3)c2)c(Cl)cn1
InChIInChI=1S/C23H28ClFN4O3/c1-31-21-13-26-11-17(21)23(30)29-22-9-16(18(24)12-28-22)15-2-3-19(25)20(8-15)27-10-14-4-6-32-7-5-14/h2-3,8-9,12,14,17,21,26-27H,4-7,10-11,13H2,1H3,(H,28,29,30)
InChIKeyZTCUHAISPFBUSE-UHFFFAOYSA-N
MW462.95 g/mol
LogP3.55
Rot. Bonds7

About N-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-4-methoxypyrrolidine-3-carboxamide

N-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-4-methoxypyrrolidine-3-carboxamide (PubChem CID 77401904) has the molecular formula C23H28ClFN4O3 and a molecular weight of 462.95 g/mol. Its IUPAC name is N-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-4-methoxypyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-4-methoxypyrrolidine-3-carboxamide
PubChem CID77401904
Molecular FormulaC23H28ClFN4O3
Molecular Weight462.95 g/mol
Exact Mass462.18
IUPAC NameN-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-4-methoxypyrrolidine-3-carboxamide
SMILESCOC1CNCC1C(=O)Nc1cc(-c2ccc(F)c(NCC3CCOCC3)c2)c(Cl)cn1
InChIInChI=1S/C23H28ClFN4O3/c1-31-21-13-26-11-17(21)23(30)29-22-9-16(18(24)12-28-22)15-2-3-19(25)20(8-15)27-10-14-4-6-32-7-5-14/h2-3,8-9,12,14,17,21,26-27H,4-7,10-11,13H2,1H3,(H,28,29,30)
InChIKeyZTCUHAISPFBUSE-UHFFFAOYSA-N
XLogP3.55
TPSA84.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.95
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,4R)-N-[5-chloro-4-[6-[[(2S,6R)-2,6-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]-4-methoxypyrrolidine-3-carboxamide
CID 67042942
(3S,6R)-N-[5-chloro-4-[5-fluoro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-6-ethylpiperidine-3-carboxamide
CID 123829402
N-[5-chloro-4-[5-fluoro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-6-ethylpiperidine-3-carboxamide
CID 75596536
4-[[5-chloro-4-[4-chloro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]amino]cyclohexan-1-ol
CID 67694551
N-[5-chloro-4-[3-fluoro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-1,4-oxazepane-6-carboxamide
CID 77407659
4-N-[5-chloro-4-[3-(cyclopropylmethylamino)-4-fluorophenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine
CID 67691734
2-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3R,6R)-6-ethylpiperidin-3-yl]ethanone;2-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3S,6S)-6-ethylpiperidin-3-yl]ethanone;2-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]ethanone;2-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(6S)-1,4-oxazepan-6-yl]ethanone
CID 158588631
5-chloro-2-fluoro-N-(oxan-4-ylmethyl)aniline
CID 62385301
2-[5-chloro-4-[4-fluoro-3-[(4-methoxyoxan-4-yl)methylamino]phenyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone
CID 159207453
(3S)-N-[5-chloro-4-[6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]piperidine-3-carboxamide
CID 67033459
N-[5-chloro-4-[4-ethyl-6-fluoro-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]-6-ethylpiperidine-3-carboxamide
CID 123580925
methyl 3-[[5-chloro-4-[2-chloro-5-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
CID 77401600

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-4-methoxypyrrolidine-3-carboxamide?
The IUPAC name of N-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-4-methoxypyrrolidine-3-carboxamide (CID 77401904) is N-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-4-methoxypyrrolidine-3-carboxamide.
What is the SMILES notation for N-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-4-methoxypyrrolidine-3-carboxamide?
The canonical SMILES for N-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-4-methoxypyrrolidine-3-carboxamide is COC1CNCC1C(=O)Nc1cc(-c2ccc(F)c(NCC3CCOCC3)c2)c(Cl)cn1.
What is the InChIKey of N-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-4-methoxypyrrolidine-3-carboxamide?
The InChIKey is ZTCUHAISPFBUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClFN4O3/c1-31-21-13-26-11-17(21)23(30)29-22-9-16(18(24)12-28-22)15-2-3-19(25)20(8-15)27-10-14-4-6-32-7-5-14/h2-3,8-9,12,14,17,21,26-27H,4-7,10-11,13H2,1H3,(H,28,29,30).
What are the key properties of N-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-4-methoxypyrrolidine-3-carboxamide?
N-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-4-methoxypyrrolidine-3-carboxamide has a molecular weight of 462.95 g/mol, XLogP of 3.55, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-4-methoxypyrrolidine-3-carboxamide is sourced from PubChem (CID 77401904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).