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

C26H26ClFN4O2 — CID 140914795

IUPAC[4-chloro-2-[7-[(3S)-3-[(4-fluorophenyl)methylamino]pyrrolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]-5-methoxyphenyl]methanol
SMILESCOc1cc(CO)c(-c2cn3ccc(N4CC[C@H](NCc5ccc(F)cc5)C4)cc3n2)cc1Cl
InChIInChI=1S/C26H26ClFN4O2/c1-34-25-10-18(16-33)22(12-23(25)27)24-15-32-9-7-21(11-26(32)30-24)31-8-6-20(14-31)29-13-17-2-4-19(28)5-3-17/h2-5,7,9-12,15,20,29,33H,6,8,13-14,16H2,1H3/t20-/m0/s1
InChIKeyQDYIADCOHZDZQD-FQEVSTJZSA-N
MW480.97 g/mol
LogP4.66
Rot. Bonds7

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

[4-chloro-2-[7-[(3S)-3-[(4-fluorophenyl)methylamino]pyrrolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]-5-methoxyphenyl]methanol (PubChem CID 140914795) has the molecular formula C26H26ClFN4O2 and a molecular weight of 480.97 g/mol. Its IUPAC name is [4-chloro-2-[7-[(3S)-3-[(4-fluorophenyl)methylamino]pyrrolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]-5-methoxyphenyl]methanol.

Molecular Properties

Compound Name[4-chloro-2-[7-[(3S)-3-[(4-fluorophenyl)methylamino]pyrrolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]-5-methoxyphenyl]methanol
PubChem CID140914795
Molecular FormulaC26H26ClFN4O2
Molecular Weight480.97 g/mol
Exact Mass480.17
IUPAC Name[4-chloro-2-[7-[(3S)-3-[(4-fluorophenyl)methylamino]pyrrolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]-5-methoxyphenyl]methanol
SMILESCOc1cc(CO)c(-c2cn3ccc(N4CC[C@H](NCc5ccc(F)cc5)C4)cc3n2)cc1Cl
InChIInChI=1S/C26H26ClFN4O2/c1-34-25-10-18(16-33)22(12-23(25)27)24-15-32-9-7-21(11-26(32)30-24)31-8-6-20(14-31)29-13-17-2-4-19(28)5-3-17/h2-5,7,9-12,15,20,29,33H,6,8,13-14,16H2,1H3/t20-/m0/s1
InChIKeyQDYIADCOHZDZQD-FQEVSTJZSA-N
XLogP4.66
TPSA62.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.97
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-[7-[(3S)-3-[(4-fluorophenyl)methylamino]pyrrolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]-5-methoxyphenyl]methanol?
The IUPAC name of [4-chloro-2-[7-[(3S)-3-[(4-fluorophenyl)methylamino]pyrrolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]-5-methoxyphenyl]methanol (CID 140914795) is [4-chloro-2-[7-[(3S)-3-[(4-fluorophenyl)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-[(4-fluorophenyl)methylamino]pyrrolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]-5-methoxyphenyl]methanol?
The canonical SMILES for [4-chloro-2-[7-[(3S)-3-[(4-fluorophenyl)methylamino]pyrrolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]-5-methoxyphenyl]methanol is COc1cc(CO)c(-c2cn3ccc(N4CC[C@H](NCc5ccc(F)cc5)C4)cc3n2)cc1Cl.
What is the InChIKey of [4-chloro-2-[7-[(3S)-3-[(4-fluorophenyl)methylamino]pyrrolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]-5-methoxyphenyl]methanol?
The InChIKey is QDYIADCOHZDZQD-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H26ClFN4O2/c1-34-25-10-18(16-33)22(12-23(25)27)24-15-32-9-7-21(11-26(32)30-24)31-8-6-20(14-31)29-13-17-2-4-19(28)5-3-17/h2-5,7,9-12,15,20,29,33H,6,8,13-14,16H2,1H3/t20-/m0/s1.
What are the key properties of [4-chloro-2-[7-[(3S)-3-[(4-fluorophenyl)methylamino]pyrrolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]-5-methoxyphenyl]methanol?
[4-chloro-2-[7-[(3S)-3-[(4-fluorophenyl)methylamino]pyrrolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]-5-methoxyphenyl]methanol has a molecular weight of 480.97 g/mol, XLogP of 4.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-[7-[(3S)-3-[(4-fluorophenyl)methylamino]pyrrolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]-5-methoxyphenyl]methanol is sourced from PubChem (CID 140914795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).