N-[1-(3a,4-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidin-3-yl]-3-(6-phenyl-3-pyridinyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide

C31H32N6OS — CID 123831624

IUPACN-[1-(3a,4-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidin-3-yl]-3-(6-phenyl-3-pyridinyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide
SMILESO=C(NC1CCN(CC2=CSC3=CC=CCC23)C1)N1CCc2[nH]nc(-c3ccc(-c4ccccc4)nc3)c2C1
InChIInChI=1S/C31H32N6OS/c38-31(33-24-12-14-36(18-24)17-23-20-39-29-9-5-4-8-25(23)29)37-15-13-28-26(19-37)30(35-34-28)22-10-11-27(32-16-22)21-6-2-1-3-7-21/h1-7,9-11,16,20,24-25H,8,12-15,17-19H2,(H,33,38)(H,34,35)
InChIKeyGRTAXWUVXPMGLD-UHFFFAOYSA-N
MW536.71 g/mol
LogP5.37
Rot. Bonds5

About N-[1-(3a,4-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidin-3-yl]-3-(6-phenyl-3-pyridinyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide

N-[1-(3a,4-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidin-3-yl]-3-(6-phenyl-3-pyridinyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide (PubChem CID 123831624) has the molecular formula C31H32N6OS and a molecular weight of 536.71 g/mol. Its IUPAC name is N-[1-(3a,4-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidin-3-yl]-3-(6-phenyl-3-pyridinyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-[1-(3a,4-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidin-3-yl]-3-(6-phenyl-3-pyridinyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide
PubChem CID123831624
Molecular FormulaC31H32N6OS
Molecular Weight536.71 g/mol
Exact Mass536.24
IUPAC NameN-[1-(3a,4-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidin-3-yl]-3-(6-phenyl-3-pyridinyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide
SMILESO=C(NC1CCN(CC2=CSC3=CC=CCC23)C1)N1CCc2[nH]nc(-c3ccc(-c4ccccc4)nc3)c2C1
InChIInChI=1S/C31H32N6OS/c38-31(33-24-12-14-36(18-24)17-23-20-39-29-9-5-4-8-25(23)29)37-15-13-28-26(19-37)30(35-34-28)22-10-11-27(32-16-22)21-6-2-1-3-7-21/h1-7,9-11,16,20,24-25H,8,12-15,17-19H2,(H,33,38)(H,34,35)
InChIKeyGRTAXWUVXPMGLD-UHFFFAOYSA-N
XLogP5.37
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.71
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3a,4-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidin-3-yl]-3-(6-phenyl-3-pyridinyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide?
The IUPAC name of N-[1-(3a,4-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidin-3-yl]-3-(6-phenyl-3-pyridinyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide (CID 123831624) is N-[1-(3a,4-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidin-3-yl]-3-(6-phenyl-3-pyridinyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide.
What is the SMILES notation for N-[1-(3a,4-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidin-3-yl]-3-(6-phenyl-3-pyridinyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide?
The canonical SMILES for N-[1-(3a,4-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidin-3-yl]-3-(6-phenyl-3-pyridinyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide is O=C(NC1CCN(CC2=CSC3=CC=CCC23)C1)N1CCc2[nH]nc(-c3ccc(-c4ccccc4)nc3)c2C1.
What is the InChIKey of N-[1-(3a,4-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidin-3-yl]-3-(6-phenyl-3-pyridinyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide?
The InChIKey is GRTAXWUVXPMGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6OS/c38-31(33-24-12-14-36(18-24)17-23-20-39-29-9-5-4-8-25(23)29)37-15-13-28-26(19-37)30(35-34-28)22-10-11-27(32-16-22)21-6-2-1-3-7-21/h1-7,9-11,16,20,24-25H,8,12-15,17-19H2,(H,33,38)(H,34,35).
What are the key properties of N-[1-(3a,4-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidin-3-yl]-3-(6-phenyl-3-pyridinyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide?
N-[1-(3a,4-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidin-3-yl]-3-(6-phenyl-3-pyridinyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide has a molecular weight of 536.71 g/mol, XLogP of 5.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3a,4-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidin-3-yl]-3-(6-phenyl-3-pyridinyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide is sourced from PubChem (CID 123831624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).