N-[5-[1-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-3,4-dihydroisoquinolin-7-yl]-3-pyridinyl]cyclopentanecarboxamide

C39H39FN6O2 — CID 126561485

IUPACN-[5-[1-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-3,4-dihydroisoquinolin-7-yl]-3-pyridinyl]cyclopentanecarboxamide
SMILESO=C(Nc1cncc(-c2ccc3c(c2)C(c2cc4c(-c5cc(F)cc(OCCN6CCCC6)c5)cncc4[nH]2)=NCC3)c1)C1CCCC1
InChIInChI=1S/C39H39FN6O2/c40-30-15-28(17-32(19-30)48-14-13-46-11-3-4-12-46)35-23-42-24-37-34(35)20-36(45-37)38-33-18-27(8-7-25(33)9-10-43-38)29-16-31(22-41-21-29)44-39(47)26-5-1-2-6-26/h7-8,15-24,26,45H,1-6,9-14H2,(H,44,47)
InChIKeyBJUGTRAGBIEPGT-UHFFFAOYSA-N
MW642.78 g/mol
LogP7.43
Rot. Bonds9

About N-[5-[1-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-3,4-dihydroisoquinolin-7-yl]-3-pyridinyl]cyclopentanecarboxamide

N-[5-[1-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-3,4-dihydroisoquinolin-7-yl]-3-pyridinyl]cyclopentanecarboxamide (PubChem CID 126561485) has the molecular formula C39H39FN6O2 and a molecular weight of 642.78 g/mol. Its IUPAC name is N-[5-[1-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-3,4-dihydroisoquinolin-7-yl]-3-pyridinyl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[5-[1-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-3,4-dihydroisoquinolin-7-yl]-3-pyridinyl]cyclopentanecarboxamide
PubChem CID126561485
Molecular FormulaC39H39FN6O2
Molecular Weight642.78 g/mol
Exact Mass642.31
IUPAC NameN-[5-[1-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-3,4-dihydroisoquinolin-7-yl]-3-pyridinyl]cyclopentanecarboxamide
SMILESO=C(Nc1cncc(-c2ccc3c(c2)C(c2cc4c(-c5cc(F)cc(OCCN6CCCC6)c5)cncc4[nH]2)=NCC3)c1)C1CCCC1
InChIInChI=1S/C39H39FN6O2/c40-30-15-28(17-32(19-30)48-14-13-46-11-3-4-12-46)35-23-42-24-37-34(35)20-36(45-37)38-33-18-27(8-7-25(33)9-10-43-38)29-16-31(22-41-21-29)44-39(47)26-5-1-2-6-26/h7-8,15-24,26,45H,1-6,9-14H2,(H,44,47)
InChIKeyBJUGTRAGBIEPGT-UHFFFAOYSA-N
XLogP7.43
TPSA95.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.78
LogP ≤ 57.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[5-[1-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-3,4-dihydroisoquinolin-7-yl]-3-pyridinyl]cyclopentanecarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[1-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-3,4-dihydroisoquinolin-7-yl]-3-pyridinyl]cyclopentanecarboxamide?
The IUPAC name of N-[5-[1-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-3,4-dihydroisoquinolin-7-yl]-3-pyridinyl]cyclopentanecarboxamide (CID 126561485) is N-[5-[1-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-3,4-dihydroisoquinolin-7-yl]-3-pyridinyl]cyclopentanecarboxamide.
What is the SMILES notation for N-[5-[1-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-3,4-dihydroisoquinolin-7-yl]-3-pyridinyl]cyclopentanecarboxamide?
The canonical SMILES for N-[5-[1-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-3,4-dihydroisoquinolin-7-yl]-3-pyridinyl]cyclopentanecarboxamide is O=C(Nc1cncc(-c2ccc3c(c2)C(c2cc4c(-c5cc(F)cc(OCCN6CCCC6)c5)cncc4[nH]2)=NCC3)c1)C1CCCC1.
What is the InChIKey of N-[5-[1-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-3,4-dihydroisoquinolin-7-yl]-3-pyridinyl]cyclopentanecarboxamide?
The InChIKey is BJUGTRAGBIEPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39FN6O2/c40-30-15-28(17-32(19-30)48-14-13-46-11-3-4-12-46)35-23-42-24-37-34(35)20-36(45-37)38-33-18-27(8-7-25(33)9-10-43-38)29-16-31(22-41-21-29)44-39(47)26-5-1-2-6-26/h7-8,15-24,26,45H,1-6,9-14H2,(H,44,47).
What are the key properties of N-[5-[1-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-3,4-dihydroisoquinolin-7-yl]-3-pyridinyl]cyclopentanecarboxamide?
N-[5-[1-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-3,4-dihydroisoquinolin-7-yl]-3-pyridinyl]cyclopentanecarboxamide has a molecular weight of 642.78 g/mol, XLogP of 7.43, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-3,4-dihydroisoquinolin-7-yl]-3-pyridinyl]cyclopentanecarboxamide is sourced from PubChem (CID 126561485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).