N-ethyl-4-[3-[1-(5-fluoro-3-methyl-2-pyridinyl)ethoxy]-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

C26H29FN4O4S — CID 167433994

IUPACN-ethyl-4-[3-[1-(5-fluoro-3-methyl-2-pyridinyl)ethoxy]-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
SMILESCCNC(=O)c1cc2c(-c3sc(C(C)(C)O)cc3OC(C)c3ncc(F)cc3C)cn(C)c(=O)c2[nH]1
InChIInChI=1S/C26H29FN4O4S/c1-7-28-24(32)18-9-16-17(12-31(6)25(33)22(16)30-18)23-19(10-20(36-23)26(4,5)34)35-14(3)21-13(2)8-15(27)11-29-21/h8-12,14,30,34H,7H2,1-6H3,(H,28,32)
InChIKeyDQRMCKGVTXRYMJ-UHFFFAOYSA-N
MW512.61 g/mol
LogP4.55
Rot. Bonds7

About N-ethyl-4-[3-[1-(5-fluoro-3-methyl-2-pyridinyl)ethoxy]-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

N-ethyl-4-[3-[1-(5-fluoro-3-methyl-2-pyridinyl)ethoxy]-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (PubChem CID 167433994) has the molecular formula C26H29FN4O4S and a molecular weight of 512.61 g/mol. Its IUPAC name is N-ethyl-4-[3-[1-(5-fluoro-3-methyl-2-pyridinyl)ethoxy]-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-ethyl-4-[3-[1-(5-fluoro-3-methyl-2-pyridinyl)ethoxy]-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
PubChem CID167433994
Molecular FormulaC26H29FN4O4S
Molecular Weight512.61 g/mol
Exact Mass512.19
IUPAC NameN-ethyl-4-[3-[1-(5-fluoro-3-methyl-2-pyridinyl)ethoxy]-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
SMILESCCNC(=O)c1cc2c(-c3sc(C(C)(C)O)cc3OC(C)c3ncc(F)cc3C)cn(C)c(=O)c2[nH]1
InChIInChI=1S/C26H29FN4O4S/c1-7-28-24(32)18-9-16-17(12-31(6)25(33)22(16)30-18)23-19(10-20(36-23)26(4,5)34)35-14(3)21-13(2)8-15(27)11-29-21/h8-12,14,30,34H,7H2,1-6H3,(H,28,32)
InChIKeyDQRMCKGVTXRYMJ-UHFFFAOYSA-N
XLogP4.55
TPSA109.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[3-[1-(5-fluoro-3-methyl-2-pyridinyl)ethoxy]-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The IUPAC name of N-ethyl-4-[3-[1-(5-fluoro-3-methyl-2-pyridinyl)ethoxy]-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (CID 167433994) is N-ethyl-4-[3-[1-(5-fluoro-3-methyl-2-pyridinyl)ethoxy]-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.
What is the SMILES notation for N-ethyl-4-[3-[1-(5-fluoro-3-methyl-2-pyridinyl)ethoxy]-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The canonical SMILES for N-ethyl-4-[3-[1-(5-fluoro-3-methyl-2-pyridinyl)ethoxy]-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is CCNC(=O)c1cc2c(-c3sc(C(C)(C)O)cc3OC(C)c3ncc(F)cc3C)cn(C)c(=O)c2[nH]1.
What is the InChIKey of N-ethyl-4-[3-[1-(5-fluoro-3-methyl-2-pyridinyl)ethoxy]-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The InChIKey is DQRMCKGVTXRYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O4S/c1-7-28-24(32)18-9-16-17(12-31(6)25(33)22(16)30-18)23-19(10-20(36-23)26(4,5)34)35-14(3)21-13(2)8-15(27)11-29-21/h8-12,14,30,34H,7H2,1-6H3,(H,28,32).
What are the key properties of N-ethyl-4-[3-[1-(5-fluoro-3-methyl-2-pyridinyl)ethoxy]-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
N-ethyl-4-[3-[1-(5-fluoro-3-methyl-2-pyridinyl)ethoxy]-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide has a molecular weight of 512.61 g/mol, XLogP of 4.55, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[3-[1-(5-fluoro-3-methyl-2-pyridinyl)ethoxy]-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 167433994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).