N-[5-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide

C31H21FN6OS — CID 137113746

IUPACN-[5-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)Nc1cncc(-c2cc3c(-c4cc5c(-c6ccc(F)s6)cccc5[nH]4)n[nH]c3cn2)c1
InChIInChI=1S/C31H21FN6OS/c32-29-10-9-28(40-29)21-7-4-8-24-22(21)13-26(36-24)31-23-14-25(34-17-27(23)37-38-31)19-12-20(16-33-15-19)35-30(39)11-18-5-2-1-3-6-18/h1-10,12-17,36H,11H2,(H,35,39)(H,37,38)
InChIKeyHPYWDDQWSPYNFQ-UHFFFAOYSA-N
MW544.62 g/mol
LogP7.22
Rot. Bonds6

About N-[5-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide

N-[5-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide (PubChem CID 137113746) has the molecular formula C31H21FN6OS and a molecular weight of 544.62 g/mol. Its IUPAC name is N-[5-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[5-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide
PubChem CID137113746
Molecular FormulaC31H21FN6OS
Molecular Weight544.62 g/mol
Exact Mass544.15
IUPAC NameN-[5-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)Nc1cncc(-c2cc3c(-c4cc5c(-c6ccc(F)s6)cccc5[nH]4)n[nH]c3cn2)c1
InChIInChI=1S/C31H21FN6OS/c32-29-10-9-28(40-29)21-7-4-8-24-22(21)13-26(36-24)31-23-14-25(34-17-27(23)37-38-31)19-12-20(16-33-15-19)35-30(39)11-18-5-2-1-3-6-18/h1-10,12-17,36H,11H2,(H,35,39)(H,37,38)
InChIKeyHPYWDDQWSPYNFQ-UHFFFAOYSA-N
XLogP7.22
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.62
LogP ≤ 57.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide?
The IUPAC name of N-[5-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide (CID 137113746) is N-[5-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide.
What is the SMILES notation for N-[5-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide?
The canonical SMILES for N-[5-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide is O=C(Cc1ccccc1)Nc1cncc(-c2cc3c(-c4cc5c(-c6ccc(F)s6)cccc5[nH]4)n[nH]c3cn2)c1.
What is the InChIKey of N-[5-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide?
The InChIKey is HPYWDDQWSPYNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21FN6OS/c32-29-10-9-28(40-29)21-7-4-8-24-22(21)13-26(36-24)31-23-14-25(34-17-27(23)37-38-31)19-12-20(16-33-15-19)35-30(39)11-18-5-2-1-3-6-18/h1-10,12-17,36H,11H2,(H,35,39)(H,37,38).
What are the key properties of N-[5-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide?
N-[5-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide has a molecular weight of 544.62 g/mol, XLogP of 7.22, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide is sourced from PubChem (CID 137113746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).