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

C26H29FN4O4S — CID 167433978

IUPAC4-[3-[(3,5-dimethyl-4-pyridinyl)oxy]-5-(1-fluoro-2-hydroxy-2-methylpropyl)thiophen-2-yl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
SMILESCCNC(=O)c1cc2c(-c3sc(C(F)C(C)(C)O)cc3Oc3c(C)cncc3C)cn(C)c(=O)c2[nH]1
InChIInChI=1S/C26H29FN4O4S/c1-7-29-24(32)17-8-15-16(12-31(6)25(33)20(15)30-17)22-18(9-19(36-22)23(27)26(4,5)34)35-21-13(2)10-28-11-14(21)3/h8-12,23,30,34H,7H2,1-6H3,(H,29,32)
InChIKeyYDHMYVUJUYUROZ-UHFFFAOYSA-N
MW512.61 g/mol
LogP4.93
Rot. Bonds7

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

4-[3-[(3,5-dimethyl-4-pyridinyl)oxy]-5-(1-fluoro-2-hydroxy-2-methylpropyl)thiophen-2-yl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (PubChem CID 167433978) has the molecular formula C26H29FN4O4S and a molecular weight of 512.61 g/mol. Its IUPAC name is 4-[3-[(3,5-dimethyl-4-pyridinyl)oxy]-5-(1-fluoro-2-hydroxy-2-methylpropyl)thiophen-2-yl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[3-[(3,5-dimethyl-4-pyridinyl)oxy]-5-(1-fluoro-2-hydroxy-2-methylpropyl)thiophen-2-yl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
PubChem CID167433978
Molecular FormulaC26H29FN4O4S
Molecular Weight512.61 g/mol
Exact Mass512.19
IUPAC Name4-[3-[(3,5-dimethyl-4-pyridinyl)oxy]-5-(1-fluoro-2-hydroxy-2-methylpropyl)thiophen-2-yl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
SMILESCCNC(=O)c1cc2c(-c3sc(C(F)C(C)(C)O)cc3Oc3c(C)cncc3C)cn(C)c(=O)c2[nH]1
InChIInChI=1S/C26H29FN4O4S/c1-7-29-24(32)17-8-15-16(12-31(6)25(33)20(15)30-17)22-18(9-19(36-22)23(27)26(4,5)34)35-21-13(2)10-28-11-14(21)3/h8-12,23,30,34H,7H2,1-6H3,(H,29,32)
InChIKeyYDHMYVUJUYUROZ-UHFFFAOYSA-N
XLogP4.93
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 ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[3-[(3,5-dimethyl-4-pyridinyl)oxy]-5-(1-fluoro-2-hydroxy-2-methylpropyl)thiophen-2-yl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3,5-dimethyl-4-pyridinyl)oxy]-5-(1-fluoro-2-hydroxy-2-methylpropyl)thiophen-2-yl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The IUPAC name of 4-[3-[(3,5-dimethyl-4-pyridinyl)oxy]-5-(1-fluoro-2-hydroxy-2-methylpropyl)thiophen-2-yl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (CID 167433978) is 4-[3-[(3,5-dimethyl-4-pyridinyl)oxy]-5-(1-fluoro-2-hydroxy-2-methylpropyl)thiophen-2-yl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.
What is the SMILES notation for 4-[3-[(3,5-dimethyl-4-pyridinyl)oxy]-5-(1-fluoro-2-hydroxy-2-methylpropyl)thiophen-2-yl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The canonical SMILES for 4-[3-[(3,5-dimethyl-4-pyridinyl)oxy]-5-(1-fluoro-2-hydroxy-2-methylpropyl)thiophen-2-yl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is CCNC(=O)c1cc2c(-c3sc(C(F)C(C)(C)O)cc3Oc3c(C)cncc3C)cn(C)c(=O)c2[nH]1.
What is the InChIKey of 4-[3-[(3,5-dimethyl-4-pyridinyl)oxy]-5-(1-fluoro-2-hydroxy-2-methylpropyl)thiophen-2-yl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The InChIKey is YDHMYVUJUYUROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O4S/c1-7-29-24(32)17-8-15-16(12-31(6)25(33)20(15)30-17)22-18(9-19(36-22)23(27)26(4,5)34)35-21-13(2)10-28-11-14(21)3/h8-12,23,30,34H,7H2,1-6H3,(H,29,32).
What are the key properties of 4-[3-[(3,5-dimethyl-4-pyridinyl)oxy]-5-(1-fluoro-2-hydroxy-2-methylpropyl)thiophen-2-yl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
4-[3-[(3,5-dimethyl-4-pyridinyl)oxy]-5-(1-fluoro-2-hydroxy-2-methylpropyl)thiophen-2-yl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide has a molecular weight of 512.61 g/mol, XLogP of 4.93, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3,5-dimethyl-4-pyridinyl)oxy]-5-(1-fluoro-2-hydroxy-2-methylpropyl)thiophen-2-yl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 167433978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).