N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-6-yl)benzamide

C25H24FN5O2 — CID 97310044

IUPACN-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-6-yl)benzamide
SMILESCn1c(=O)[nH]c2ncc(-c3cccc(C(=O)NC[C@@H]4CCN(c5ccc(F)cc5)C4)c3)cc21
InChIInChI=1S/C25H24FN5O2/c1-30-22-12-19(14-27-23(22)29-25(30)33)17-3-2-4-18(11-17)24(32)28-13-16-9-10-31(15-16)21-7-5-20(26)6-8-21/h2-8,11-12,14,16H,9-10,13,15H2,1H3,(H,28,32)(H,27,29,33)/t16-/m0/s1
InChIKeySBNVNMZVTUFFTE-INIZCTEOSA-N
MW445.50 g/mol
LogP3.32
Rot. Bonds5

About N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-6-yl)benzamide

N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-6-yl)benzamide (PubChem CID 97310044) has the molecular formula C25H24FN5O2 and a molecular weight of 445.50 g/mol. Its IUPAC name is N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-6-yl)benzamide.

Molecular Properties

Compound NameN-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-6-yl)benzamide
PubChem CID97310044
Molecular FormulaC25H24FN5O2
Molecular Weight445.50 g/mol
Exact Mass445.19
IUPAC NameN-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-6-yl)benzamide
SMILESCn1c(=O)[nH]c2ncc(-c3cccc(C(=O)NC[C@@H]4CCN(c5ccc(F)cc5)C4)c3)cc21
InChIInChI=1S/C25H24FN5O2/c1-30-22-12-19(14-27-23(22)29-25(30)33)17-3-2-4-18(11-17)24(32)28-13-16-9-10-31(15-16)21-7-5-20(26)6-8-21/h2-8,11-12,14,16H,9-10,13,15H2,1H3,(H,28,32)(H,27,29,33)/t16-/m0/s1
InChIKeySBNVNMZVTUFFTE-INIZCTEOSA-N
XLogP3.32
TPSA83.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-6-yl)benzamide?
The IUPAC name of N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-6-yl)benzamide (CID 97310044) is N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-6-yl)benzamide.
What is the SMILES notation for N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-6-yl)benzamide?
The canonical SMILES for N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-6-yl)benzamide is Cn1c(=O)[nH]c2ncc(-c3cccc(C(=O)NC[C@@H]4CCN(c5ccc(F)cc5)C4)c3)cc21.
What is the InChIKey of N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-6-yl)benzamide?
The InChIKey is SBNVNMZVTUFFTE-INIZCTEOSA-N. The full InChI is InChI=1S/C25H24FN5O2/c1-30-22-12-19(14-27-23(22)29-25(30)33)17-3-2-4-18(11-17)24(32)28-13-16-9-10-31(15-16)21-7-5-20(26)6-8-21/h2-8,11-12,14,16H,9-10,13,15H2,1H3,(H,28,32)(H,27,29,33)/t16-/m0/s1.
What are the key properties of N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-6-yl)benzamide?
N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-6-yl)benzamide has a molecular weight of 445.50 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-6-yl)benzamide is sourced from PubChem (CID 97310044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).