5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-thiophen-3-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridine

C27H21F2N7S — CID 137034165

IUPAC5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-thiophen-3-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridine
SMILESFC1(F)CCN(Cc2cncc(-c3cc4c(-c5cc6c(-c7ccsc7)nccc6[nH]5)n[nH]c4cn3)c2)C1
InChIInChI=1S/C27H21F2N7S/c28-27(29)3-5-36(15-27)13-16-7-18(11-30-10-16)22-8-20-24(12-32-22)34-35-26(20)23-9-19-21(33-23)1-4-31-25(19)17-2-6-37-14-17/h1-2,4,6-12,14,33H,3,5,13,15H2,(H,34,35)
InChIKeyBLYJQCMRGPDAQY-UHFFFAOYSA-N
MW513.58 g/mol
LogP6.13
Rot. Bonds5

About 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-thiophen-3-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridine

5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-thiophen-3-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridine (PubChem CID 137034165) has the molecular formula C27H21F2N7S and a molecular weight of 513.58 g/mol. Its IUPAC name is 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-thiophen-3-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridine.

Molecular Properties

Compound Name5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-thiophen-3-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridine
PubChem CID137034165
Molecular FormulaC27H21F2N7S
Molecular Weight513.58 g/mol
Exact Mass513.15
IUPAC Name5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-thiophen-3-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridine
SMILESFC1(F)CCN(Cc2cncc(-c3cc4c(-c5cc6c(-c7ccsc7)nccc6[nH]5)n[nH]c4cn3)c2)C1
InChIInChI=1S/C27H21F2N7S/c28-27(29)3-5-36(15-27)13-16-7-18(11-30-10-16)22-8-20-24(12-32-22)34-35-26(20)23-9-19-21(33-23)1-4-31-25(19)17-2-6-37-14-17/h1-2,4,6-12,14,33H,3,5,13,15H2,(H,34,35)
InChIKeyBLYJQCMRGPDAQY-UHFFFAOYSA-N
XLogP6.13
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.58
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-thiophen-3-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridine?
The IUPAC name of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-thiophen-3-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridine (CID 137034165) is 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-thiophen-3-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridine.
What is the SMILES notation for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-thiophen-3-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridine?
The canonical SMILES for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-thiophen-3-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridine is FC1(F)CCN(Cc2cncc(-c3cc4c(-c5cc6c(-c7ccsc7)nccc6[nH]5)n[nH]c4cn3)c2)C1.
What is the InChIKey of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-thiophen-3-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridine?
The InChIKey is BLYJQCMRGPDAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F2N7S/c28-27(29)3-5-36(15-27)13-16-7-18(11-30-10-16)22-8-20-24(12-32-22)34-35-26(20)23-9-19-21(33-23)1-4-31-25(19)17-2-6-37-14-17/h1-2,4,6-12,14,33H,3,5,13,15H2,(H,34,35).
What are the key properties of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-thiophen-3-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridine?
5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-thiophen-3-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridine has a molecular weight of 513.58 g/mol, XLogP of 6.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-thiophen-3-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridine is sourced from PubChem (CID 137034165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).