N-ethyl-4-[5-(1-fluoro-2-hydroxy-2-methylpropyl)-4-methyl-3-[(1-methyl-5-oxopyrrolidin-2-yl)methoxy]thiophen-2-yl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

C26H33FN4O5S — CID 167434153

IUPACN-ethyl-4-[5-(1-fluoro-2-hydroxy-2-methylpropyl)-4-methyl-3-[(1-methyl-5-oxopyrrolidin-2-yl)methoxy]thiophen-2-yl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
SMILESCCNC(=O)c1cc2c(-c3sc(C(F)C(C)(C)O)c(C)c3OCC3CCC(=O)N3C)cn(C)c(=O)c2[nH]1
InChIInChI=1S/C26H33FN4O5S/c1-7-28-24(33)17-10-15-16(11-30(5)25(34)19(15)29-17)22-20(36-12-14-8-9-18(32)31(14)6)13(2)21(37-22)23(27)26(3,4)35/h10-11,14,23,29,35H,7-9,12H2,1-6H3,(H,28,33)
InChIKeyNQRDNHATTSMLJE-UHFFFAOYSA-N
MW532.64 g/mol
LogP3.43
Rot. Bonds8

About N-ethyl-4-[5-(1-fluoro-2-hydroxy-2-methylpropyl)-4-methyl-3-[(1-methyl-5-oxopyrrolidin-2-yl)methoxy]thiophen-2-yl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

N-ethyl-4-[5-(1-fluoro-2-hydroxy-2-methylpropyl)-4-methyl-3-[(1-methyl-5-oxopyrrolidin-2-yl)methoxy]thiophen-2-yl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (PubChem CID 167434153) has the molecular formula C26H33FN4O5S and a molecular weight of 532.64 g/mol. Its IUPAC name is N-ethyl-4-[5-(1-fluoro-2-hydroxy-2-methylpropyl)-4-methyl-3-[(1-methyl-5-oxopyrrolidin-2-yl)methoxy]thiophen-2-yl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-ethyl-4-[5-(1-fluoro-2-hydroxy-2-methylpropyl)-4-methyl-3-[(1-methyl-5-oxopyrrolidin-2-yl)methoxy]thiophen-2-yl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
PubChem CID167434153
Molecular FormulaC26H33FN4O5S
Molecular Weight532.64 g/mol
Exact Mass532.22
IUPAC NameN-ethyl-4-[5-(1-fluoro-2-hydroxy-2-methylpropyl)-4-methyl-3-[(1-methyl-5-oxopyrrolidin-2-yl)methoxy]thiophen-2-yl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
SMILESCCNC(=O)c1cc2c(-c3sc(C(F)C(C)(C)O)c(C)c3OCC3CCC(=O)N3C)cn(C)c(=O)c2[nH]1
InChIInChI=1S/C26H33FN4O5S/c1-7-28-24(33)17-10-15-16(11-30(5)25(34)19(15)29-17)22-20(36-12-14-8-9-18(32)31(14)6)13(2)21(37-22)23(27)26(3,4)35/h10-11,14,23,29,35H,7-9,12H2,1-6H3,(H,28,33)
InChIKeyNQRDNHATTSMLJE-UHFFFAOYSA-N
XLogP3.43
TPSA116.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.64
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[5-(1-fluoro-2-hydroxy-2-methylpropyl)-4-methyl-3-[(1-methyl-5-oxopyrrolidin-2-yl)methoxy]thiophen-2-yl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The IUPAC name of N-ethyl-4-[5-(1-fluoro-2-hydroxy-2-methylpropyl)-4-methyl-3-[(1-methyl-5-oxopyrrolidin-2-yl)methoxy]thiophen-2-yl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (CID 167434153) is N-ethyl-4-[5-(1-fluoro-2-hydroxy-2-methylpropyl)-4-methyl-3-[(1-methyl-5-oxopyrrolidin-2-yl)methoxy]thiophen-2-yl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.
What is the SMILES notation for N-ethyl-4-[5-(1-fluoro-2-hydroxy-2-methylpropyl)-4-methyl-3-[(1-methyl-5-oxopyrrolidin-2-yl)methoxy]thiophen-2-yl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The canonical SMILES for N-ethyl-4-[5-(1-fluoro-2-hydroxy-2-methylpropyl)-4-methyl-3-[(1-methyl-5-oxopyrrolidin-2-yl)methoxy]thiophen-2-yl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is CCNC(=O)c1cc2c(-c3sc(C(F)C(C)(C)O)c(C)c3OCC3CCC(=O)N3C)cn(C)c(=O)c2[nH]1.
What is the InChIKey of N-ethyl-4-[5-(1-fluoro-2-hydroxy-2-methylpropyl)-4-methyl-3-[(1-methyl-5-oxopyrrolidin-2-yl)methoxy]thiophen-2-yl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The InChIKey is NQRDNHATTSMLJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN4O5S/c1-7-28-24(33)17-10-15-16(11-30(5)25(34)19(15)29-17)22-20(36-12-14-8-9-18(32)31(14)6)13(2)21(37-22)23(27)26(3,4)35/h10-11,14,23,29,35H,7-9,12H2,1-6H3,(H,28,33).
What are the key properties of N-ethyl-4-[5-(1-fluoro-2-hydroxy-2-methylpropyl)-4-methyl-3-[(1-methyl-5-oxopyrrolidin-2-yl)methoxy]thiophen-2-yl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
N-ethyl-4-[5-(1-fluoro-2-hydroxy-2-methylpropyl)-4-methyl-3-[(1-methyl-5-oxopyrrolidin-2-yl)methoxy]thiophen-2-yl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide has a molecular weight of 532.64 g/mol, XLogP of 3.43, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[5-(1-fluoro-2-hydroxy-2-methylpropyl)-4-methyl-3-[(1-methyl-5-oxopyrrolidin-2-yl)methoxy]thiophen-2-yl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 167434153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).