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

C30H26F2N6S — CID 145308086

IUPAC7-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1-[7-(5-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-3,4-dihydroisoquinoline
SMILESCc1ccc(-c2cncc3[nH]c(C4=NCCc5ccc(-c6cncc(CN7CCC(F)(F)C7)c6)cc54)nc23)s1
InChIInChI=1S/C30H26F2N6S/c1-18-2-5-26(39-18)24-14-34-15-25-27(24)37-29(36-25)28-23-11-21(4-3-20(23)6-8-35-28)22-10-19(12-33-13-22)16-38-9-7-30(31,32)17-38/h2-5,10-15H,6-9,16-17H2,1H3,(H,36,37)
InChIKeyWJIWELGWMZFELC-UHFFFAOYSA-N
MW540.64 g/mol
LogP6.29
Rot. Bonds5

About 7-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1-[7-(5-methylthiophen-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-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-3,4-dihydroisoquinoline (PubChem CID 145308086) has the molecular formula C30H26F2N6S and a molecular weight of 540.64 g/mol. Its IUPAC name is 7-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1-[7-(5-methylthiophen-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-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-3,4-dihydroisoquinoline
PubChem CID145308086
Molecular FormulaC30H26F2N6S
Molecular Weight540.64 g/mol
Exact Mass540.19
IUPAC Name7-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1-[7-(5-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-3,4-dihydroisoquinoline
SMILESCc1ccc(-c2cncc3[nH]c(C4=NCCc5ccc(-c6cncc(CN7CCC(F)(F)C7)c6)cc54)nc23)s1
InChIInChI=1S/C30H26F2N6S/c1-18-2-5-26(39-18)24-14-34-15-25-27(24)37-29(36-25)28-23-11-21(4-3-20(23)6-8-35-28)22-10-19(12-33-13-22)16-38-9-7-30(31,32)17-38/h2-5,10-15H,6-9,16-17H2,1H3,(H,36,37)
InChIKeyWJIWELGWMZFELC-UHFFFAOYSA-N
XLogP6.29
TPSA70.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.64
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1-[7-(5-methylthiophen-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-methylthiophen-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-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-3,4-dihydroisoquinoline (CID 145308086) is 7-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1-[7-(5-methylthiophen-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-methylthiophen-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-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-3,4-dihydroisoquinoline is Cc1ccc(-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-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-3,4-dihydroisoquinoline?
The InChIKey is WJIWELGWMZFELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F2N6S/c1-18-2-5-26(39-18)24-14-34-15-25-27(24)37-29(36-25)28-23-11-21(4-3-20(23)6-8-35-28)22-10-19(12-33-13-22)16-38-9-7-30(31,32)17-38/h2-5,10-15H,6-9,16-17H2,1H3,(H,36,37).
What are the key properties of 7-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1-[7-(5-methylthiophen-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-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-3,4-dihydroisoquinoline has a molecular weight of 540.64 g/mol, XLogP of 6.29, 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-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-3,4-dihydroisoquinoline is sourced from PubChem (CID 145308086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).