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

C30H24F2N6OS — CID 137113557

IUPAC1-[5-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(CN7CCC(F)(F)C7)c6)cc45)cc23)s1
InChIInChI=1S/C30H24F2N6OS/c1-17(39)27-5-6-28(40-27)20-3-2-4-23-21(20)10-25(35-23)29-22-11-24(34-14-26(22)36-37-29)19-9-18(12-33-13-19)15-38-8-7-30(31,32)16-38/h2-6,9-14,35H,7-8,15-16H2,1H3,(H,36,37)
InChIKeyJTWYEOKYKMQNHT-UHFFFAOYSA-N
MW554.63 g/mol
LogP6.94
Rot. Bonds6

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

1-[5-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]thiophen-2-yl]ethanone (PubChem CID 137113557) has the molecular formula C30H24F2N6OS and a molecular weight of 554.63 g/mol. Its IUPAC name is 1-[5-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]thiophen-2-yl]ethanone
PubChem CID137113557
Molecular FormulaC30H24F2N6OS
Molecular Weight554.63 g/mol
Exact Mass554.17
IUPAC Name1-[5-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(CN7CCC(F)(F)C7)c6)cc45)cc23)s1
InChIInChI=1S/C30H24F2N6OS/c1-17(39)27-5-6-28(40-27)20-3-2-4-23-21(20)10-25(35-23)29-22-11-24(34-14-26(22)36-37-29)19-9-18(12-33-13-19)15-38-8-7-30(31,32)16-38/h2-6,9-14,35H,7-8,15-16H2,1H3,(H,36,37)
InChIKeyJTWYEOKYKMQNHT-UHFFFAOYSA-N
XLogP6.94
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.63
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[5-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]thiophen-2-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]thiophen-2-yl]ethanone?
The IUPAC name of 1-[5-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]thiophen-2-yl]ethanone (CID 137113557) is 1-[5-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[5-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[5-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]thiophen-2-yl]ethanone is CC(=O)c1ccc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(CN7CCC(F)(F)C7)c6)cc45)cc23)s1.
What is the InChIKey of 1-[5-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]thiophen-2-yl]ethanone?
The InChIKey is JTWYEOKYKMQNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F2N6OS/c1-17(39)27-5-6-28(40-27)20-3-2-4-23-21(20)10-25(35-23)29-22-11-24(34-14-26(22)36-37-29)19-9-18(12-33-13-19)15-38-8-7-30(31,32)16-38/h2-6,9-14,35H,7-8,15-16H2,1H3,(H,36,37).
What are the key properties of 1-[5-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]thiophen-2-yl]ethanone?
1-[5-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]thiophen-2-yl]ethanone has a molecular weight of 554.63 g/mol, XLogP of 6.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]thiophen-2-yl]ethanone is sourced from PubChem (CID 137113557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).