[4-chloro-2-[7-[(3S)-3-[(2-fluoro-4-pyridinyl)methylamino]pyrrolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]-5-methoxyphenyl]methanol

C25H25ClFN5O2 — CID 140914450

IUPAC[4-chloro-2-[7-[(3S)-3-[(2-fluoro-4-pyridinyl)methylamino]pyrrolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]-5-methoxyphenyl]methanol
SMILESCOc1cc(CO)c(-c2cn3ccc(N4CC[C@H](NCc5ccnc(F)c5)C4)cc3n2)cc1Cl
InChIInChI=1S/C25H25ClFN5O2/c1-34-23-9-17(15-33)20(11-21(23)26)22-14-32-7-4-19(10-25(32)30-22)31-6-3-18(13-31)29-12-16-2-5-28-24(27)8-16/h2,4-5,7-11,14,18,29,33H,3,6,12-13,15H2,1H3/t18-/m0/s1
InChIKeyRSDPDIXWUTZZHJ-SFHVURJKSA-N
MW481.96 g/mol
LogP4.06
Rot. Bonds7

About [4-chloro-2-[7-[(3S)-3-[(2-fluoro-4-pyridinyl)methylamino]pyrrolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]-5-methoxyphenyl]methanol

[4-chloro-2-[7-[(3S)-3-[(2-fluoro-4-pyridinyl)methylamino]pyrrolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]-5-methoxyphenyl]methanol (PubChem CID 140914450) has the molecular formula C25H25ClFN5O2 and a molecular weight of 481.96 g/mol. Its IUPAC name is [4-chloro-2-[7-[(3S)-3-[(2-fluoro-4-pyridinyl)methylamino]pyrrolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]-5-methoxyphenyl]methanol.

Molecular Properties

Compound Name[4-chloro-2-[7-[(3S)-3-[(2-fluoro-4-pyridinyl)methylamino]pyrrolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]-5-methoxyphenyl]methanol
PubChem CID140914450
Molecular FormulaC25H25ClFN5O2
Molecular Weight481.96 g/mol
Exact Mass481.17
IUPAC Name[4-chloro-2-[7-[(3S)-3-[(2-fluoro-4-pyridinyl)methylamino]pyrrolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]-5-methoxyphenyl]methanol
SMILESCOc1cc(CO)c(-c2cn3ccc(N4CC[C@H](NCc5ccnc(F)c5)C4)cc3n2)cc1Cl
InChIInChI=1S/C25H25ClFN5O2/c1-34-23-9-17(15-33)20(11-21(23)26)22-14-32-7-4-19(10-25(32)30-22)31-6-3-18(13-31)29-12-16-2-5-28-24(27)8-16/h2,4-5,7-11,14,18,29,33H,3,6,12-13,15H2,1H3/t18-/m0/s1
InChIKeyRSDPDIXWUTZZHJ-SFHVURJKSA-N
XLogP4.06
TPSA74.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.96
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[4-[[[(3S)-1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]amino]methyl]phenyl]methanol
CID 140914730
[4-chloro-5-methoxy-2-[7-[(3S)-3-(pyridin-2-ylmethylamino)pyrrolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]methanol
CID 140914576
[4-chloro-2-[7-[(3S)-3-(1-cyclohexylethylamino)pyrrolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]-5-methoxyphenyl]methanol
CID 140914625
1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]-N-(pyridin-2-ylmethyl)pyrrolidin-3-amine
CID 135334939
[1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperidin-4-yl] formate
CID 140914849
N-[1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperidin-4-yl]-1-phenylmethanesulfonamide
CID 154702314
(3S)-1-[2-[2-(5-chloro-2,4-dimethoxyphenoxy)phenyl]imidazo[1,2-a]pyridin-7-yl]-N-(pyridin-4-ylmethyl)pyrrolidin-3-amine;trihydrochloride
CID 160653754
1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]-N-phenylpiperidine-4-carboxamide
CID 140914841
[4-chloro-2-[7-[4-[4-(dimethylamino)pyrimidin-2-yl]piperazin-1-yl]imidazo[1,2-a]pyridin-2-yl]-5-methoxyphenyl]methanol
CID 140914512
[4-chloro-2-[7-[4-(cyclopentylmethyl)-1,4-diazepan-1-yl]imidazo[1,2-a]pyridin-2-yl]-5-methoxyphenyl]methanol
CID 140914663
tert-butyl N-[4-[[[(3S)-1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]amino]methyl]phenyl]-N-methylcarbamate
CID 140914752
[4-chloro-2-[7-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]imidazo[1,2-a]pyridin-2-yl]-5-methoxyphenyl]methanol
CID 140914446

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-[7-[(3S)-3-[(2-fluoro-4-pyridinyl)methylamino]pyrrolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]-5-methoxyphenyl]methanol?
The IUPAC name of [4-chloro-2-[7-[(3S)-3-[(2-fluoro-4-pyridinyl)methylamino]pyrrolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]-5-methoxyphenyl]methanol (CID 140914450) is [4-chloro-2-[7-[(3S)-3-[(2-fluoro-4-pyridinyl)methylamino]pyrrolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]-5-methoxyphenyl]methanol.
What is the SMILES notation for [4-chloro-2-[7-[(3S)-3-[(2-fluoro-4-pyridinyl)methylamino]pyrrolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]-5-methoxyphenyl]methanol?
The canonical SMILES for [4-chloro-2-[7-[(3S)-3-[(2-fluoro-4-pyridinyl)methylamino]pyrrolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]-5-methoxyphenyl]methanol is COc1cc(CO)c(-c2cn3ccc(N4CC[C@H](NCc5ccnc(F)c5)C4)cc3n2)cc1Cl.
What is the InChIKey of [4-chloro-2-[7-[(3S)-3-[(2-fluoro-4-pyridinyl)methylamino]pyrrolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]-5-methoxyphenyl]methanol?
The InChIKey is RSDPDIXWUTZZHJ-SFHVURJKSA-N. The full InChI is InChI=1S/C25H25ClFN5O2/c1-34-23-9-17(15-33)20(11-21(23)26)22-14-32-7-4-19(10-25(32)30-22)31-6-3-18(13-31)29-12-16-2-5-28-24(27)8-16/h2,4-5,7-11,14,18,29,33H,3,6,12-13,15H2,1H3/t18-/m0/s1.
What are the key properties of [4-chloro-2-[7-[(3S)-3-[(2-fluoro-4-pyridinyl)methylamino]pyrrolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]-5-methoxyphenyl]methanol?
[4-chloro-2-[7-[(3S)-3-[(2-fluoro-4-pyridinyl)methylamino]pyrrolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]-5-methoxyphenyl]methanol has a molecular weight of 481.96 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-[7-[(3S)-3-[(2-fluoro-4-pyridinyl)methylamino]pyrrolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]-5-methoxyphenyl]methanol is sourced from PubChem (CID 140914450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).