7-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-3,4-dihydroisoquinoline

C29H23F3N6S — CID 145308072

IUPAC7-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-3,4-dihydroisoquinoline
SMILESFc1ccc(-c2cncc3[nH]c(C4=NCCc5ccc(-c6cncc(CN7CCC(F)(F)C7)c6)cc54)nc23)s1
InChIInChI=1S/C29H23F3N6S/c30-25-4-3-24(39-25)22-13-34-14-23-26(22)37-28(36-23)27-21-10-19(2-1-18(21)5-7-35-27)20-9-17(11-33-12-20)15-38-8-6-29(31,32)16-38/h1-4,9-14H,5-8,15-16H2,(H,36,37)
InChIKeyGYAMNUVTPMAJDM-UHFFFAOYSA-N
MW544.61 g/mol
LogP6.12
Rot. Bonds5

About 7-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-3,4-dihydroisoquinoline

7-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-3,4-dihydroisoquinoline (PubChem CID 145308072) has the molecular formula C29H23F3N6S and a molecular weight of 544.61 g/mol. Its IUPAC name is 7-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-3,4-dihydroisoquinoline.

Molecular Properties

Compound Name7-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-3,4-dihydroisoquinoline
PubChem CID145308072
Molecular FormulaC29H23F3N6S
Molecular Weight544.61 g/mol
Exact Mass544.17
IUPAC Name7-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-3,4-dihydroisoquinoline
SMILESFc1ccc(-c2cncc3[nH]c(C4=NCCc5ccc(-c6cncc(CN7CCC(F)(F)C7)c6)cc54)nc23)s1
InChIInChI=1S/C29H23F3N6S/c30-25-4-3-24(39-25)22-13-34-14-23-26(22)37-28(36-23)27-21-10-19(2-1-18(21)5-7-35-27)20-9-17(11-33-12-20)15-38-8-6-29(31,32)16-38/h1-4,9-14H,5-8,15-16H2,(H,36,37)
InChIKeyGYAMNUVTPMAJDM-UHFFFAOYSA-N
XLogP6.12
TPSA70.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.61
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-3,4-dihydroisoquinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-3,4-dihydroisoquinoline?
The IUPAC name of 7-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-3,4-dihydroisoquinoline (CID 145308072) is 7-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-3,4-dihydroisoquinoline.
What is the SMILES notation for 7-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-3,4-dihydroisoquinoline?
The canonical SMILES for 7-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-3,4-dihydroisoquinoline is Fc1ccc(-c2cncc3[nH]c(C4=NCCc5ccc(-c6cncc(CN7CCC(F)(F)C7)c6)cc54)nc23)s1.
What is the InChIKey of 7-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-3,4-dihydroisoquinoline?
The InChIKey is GYAMNUVTPMAJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F3N6S/c30-25-4-3-24(39-25)22-13-34-14-23-26(22)37-28(36-23)27-21-10-19(2-1-18(21)5-7-35-27)20-9-17(11-33-12-20)15-38-8-6-29(31,32)16-38/h1-4,9-14H,5-8,15-16H2,(H,36,37).
What are the key properties of 7-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-3,4-dihydroisoquinoline?
7-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-3,4-dihydroisoquinoline has a molecular weight of 544.61 g/mol, XLogP of 6.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-3,4-dihydroisoquinoline is sourced from PubChem (CID 145308072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).