4-chloro-N-[(3S,4R)-4-phenylpyrrolidin-3-yl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxymethyl)benzamide

C25H23ClN4O2 — CID 163409961

IUPAC4-chloro-N-[(3S,4R)-4-phenylpyrrolidin-3-yl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxymethyl)benzamide
SMILESO=C(N[C@@H]1CNC[C@H]1c1ccccc1)c1ccc(Cl)c(COc2cnc3[nH]ccc3c2)c1
InChIInChI=1S/C25H23ClN4O2/c26-22-7-6-18(10-19(22)15-32-20-11-17-8-9-28-24(17)29-12-20)25(31)30-23-14-27-13-21(23)16-4-2-1-3-5-16/h1-12,21,23,27H,13-15H2,(H,28,29)(H,30,31)/t21-,23+/m0/s1
InChIKeyXQBVNNMIIVBLPN-JTHBVZDNSA-N
MW446.94 g/mol
LogP4.28
Rot. Bonds6

About 4-chloro-N-[(3S,4R)-4-phenylpyrrolidin-3-yl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxymethyl)benzamide

4-chloro-N-[(3S,4R)-4-phenylpyrrolidin-3-yl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxymethyl)benzamide (PubChem CID 163409961) has the molecular formula C25H23ClN4O2 and a molecular weight of 446.94 g/mol. Its IUPAC name is 4-chloro-N-[(3S,4R)-4-phenylpyrrolidin-3-yl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxymethyl)benzamide.

Molecular Properties

Compound Name4-chloro-N-[(3S,4R)-4-phenylpyrrolidin-3-yl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxymethyl)benzamide
PubChem CID163409961
Molecular FormulaC25H23ClN4O2
Molecular Weight446.94 g/mol
Exact Mass446.15
IUPAC Name4-chloro-N-[(3S,4R)-4-phenylpyrrolidin-3-yl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxymethyl)benzamide
SMILESO=C(N[C@@H]1CNC[C@H]1c1ccccc1)c1ccc(Cl)c(COc2cnc3[nH]ccc3c2)c1
InChIInChI=1S/C25H23ClN4O2/c26-22-7-6-18(10-19(22)15-32-20-11-17-8-9-28-24(17)29-12-20)25(31)30-23-14-27-13-21(23)16-4-2-1-3-5-16/h1-12,21,23,27H,13-15H2,(H,28,29)(H,30,31)/t21-,23+/m0/s1
InChIKeyXQBVNNMIIVBLPN-JTHBVZDNSA-N
XLogP4.28
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.94
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(3S,4R)-4-phenylpyrrolidin-3-yl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxymethyl)benzamide?
The IUPAC name of 4-chloro-N-[(3S,4R)-4-phenylpyrrolidin-3-yl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxymethyl)benzamide (CID 163409961) is 4-chloro-N-[(3S,4R)-4-phenylpyrrolidin-3-yl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxymethyl)benzamide.
What is the SMILES notation for 4-chloro-N-[(3S,4R)-4-phenylpyrrolidin-3-yl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxymethyl)benzamide?
The canonical SMILES for 4-chloro-N-[(3S,4R)-4-phenylpyrrolidin-3-yl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxymethyl)benzamide is O=C(N[C@@H]1CNC[C@H]1c1ccccc1)c1ccc(Cl)c(COc2cnc3[nH]ccc3c2)c1.
What is the InChIKey of 4-chloro-N-[(3S,4R)-4-phenylpyrrolidin-3-yl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxymethyl)benzamide?
The InChIKey is XQBVNNMIIVBLPN-JTHBVZDNSA-N. The full InChI is InChI=1S/C25H23ClN4O2/c26-22-7-6-18(10-19(22)15-32-20-11-17-8-9-28-24(17)29-12-20)25(31)30-23-14-27-13-21(23)16-4-2-1-3-5-16/h1-12,21,23,27H,13-15H2,(H,28,29)(H,30,31)/t21-,23+/m0/s1.
What are the key properties of 4-chloro-N-[(3S,4R)-4-phenylpyrrolidin-3-yl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxymethyl)benzamide?
4-chloro-N-[(3S,4R)-4-phenylpyrrolidin-3-yl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxymethyl)benzamide has a molecular weight of 446.94 g/mol, XLogP of 4.28, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(3S,4R)-4-phenylpyrrolidin-3-yl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxymethyl)benzamide is sourced from PubChem (CID 163409961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).