2-[5-[(5-fluorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide

C27H28FN7O5S2 — CID 20799446

IUPAC2-[5-[(5-fluorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide
SMILESCNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(F)s4)cn3)cc(C(=O)NCCN3CCCC3)c2c1
InChIInChI=1S/C27H28FN7O5S2/c1-29-17-4-6-19-20(14-17)21(25(36)30-10-13-34-11-2-3-12-34)16-35(26(19)37)23-8-5-18(15-31-23)32-27(38)33-42(39,40)24-9-7-22(28)41-24/h4-9,14-16,29H,2-3,10-13H2,1H3,(H,30,36)(H2,32,33,38)
InChIKeyHDYUARJYDOKSJI-UHFFFAOYSA-N
MW613.70 g/mol
LogP2.96
Rot. Bonds9

About 2-[5-[(5-fluorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide

2-[5-[(5-fluorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide (PubChem CID 20799446) has the molecular formula C27H28FN7O5S2 and a molecular weight of 613.70 g/mol. Its IUPAC name is 2-[5-[(5-fluorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide.

Molecular Properties

Compound Name2-[5-[(5-fluorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide
PubChem CID20799446
Molecular FormulaC27H28FN7O5S2
Molecular Weight613.70 g/mol
Exact Mass613.16
IUPAC Name2-[5-[(5-fluorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide
SMILESCNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(F)s4)cn3)cc(C(=O)NCCN3CCCC3)c2c1
InChIInChI=1S/C27H28FN7O5S2/c1-29-17-4-6-19-20(14-17)21(25(36)30-10-13-34-11-2-3-12-34)16-35(26(19)37)23-8-5-18(15-31-23)32-27(38)33-42(39,40)24-9-7-22(28)41-24/h4-9,14-16,29H,2-3,10-13H2,1H3,(H,30,36)(H2,32,33,38)
InChIKeyHDYUARJYDOKSJI-UHFFFAOYSA-N
XLogP2.96
TPSA154.53 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.70
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(5-fluorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide?
The IUPAC name of 2-[5-[(5-fluorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide (CID 20799446) is 2-[5-[(5-fluorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide.
What is the SMILES notation for 2-[5-[(5-fluorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide?
The canonical SMILES for 2-[5-[(5-fluorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide is CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(F)s4)cn3)cc(C(=O)NCCN3CCCC3)c2c1.
What is the InChIKey of 2-[5-[(5-fluorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide?
The InChIKey is HDYUARJYDOKSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN7O5S2/c1-29-17-4-6-19-20(14-17)21(25(36)30-10-13-34-11-2-3-12-34)16-35(26(19)37)23-8-5-18(15-31-23)32-27(38)33-42(39,40)24-9-7-22(28)41-24/h4-9,14-16,29H,2-3,10-13H2,1H3,(H,30,36)(H2,32,33,38).
What are the key properties of 2-[5-[(5-fluorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide?
2-[5-[(5-fluorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide has a molecular weight of 613.70 g/mol, XLogP of 2.96, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(5-fluorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide is sourced from PubChem (CID 20799446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).