5-tert-butyl-3-[[[2-fluoro-4-[2-methoxy-6-(1-methylpyrazol-4-yl)-4-pyridinyl]phenyl]methylamino]methyl]thiophene-2-carboxylic acid

C27H29FN4O3S — CID 90159778

IUPAC5-tert-butyl-3-[[[2-fluoro-4-[2-methoxy-6-(1-methylpyrazol-4-yl)-4-pyridinyl]phenyl]methylamino]methyl]thiophene-2-carboxylic acid
SMILESCOc1cc(-c2ccc(CNCc3cc(C(C)(C)C)sc3C(=O)O)c(F)c2)cc(-c2cnn(C)c2)n1
InChIInChI=1S/C27H29FN4O3S/c1-27(2,3)23-10-19(25(36-23)26(33)34)13-29-12-17-7-6-16(8-21(17)28)18-9-22(31-24(11-18)35-5)20-14-30-32(4)15-20/h6-11,14-15,29H,12-13H2,1-5H3,(H,33,34)
InChIKeyMHFYKCFBDCEVHS-UHFFFAOYSA-N
MW508.62 g/mol
LogP5.64
Rot. Bonds8

About 5-tert-butyl-3-[[[2-fluoro-4-[2-methoxy-6-(1-methylpyrazol-4-yl)-4-pyridinyl]phenyl]methylamino]methyl]thiophene-2-carboxylic acid

5-tert-butyl-3-[[[2-fluoro-4-[2-methoxy-6-(1-methylpyrazol-4-yl)-4-pyridinyl]phenyl]methylamino]methyl]thiophene-2-carboxylic acid (PubChem CID 90159778) has the molecular formula C27H29FN4O3S and a molecular weight of 508.62 g/mol. Its IUPAC name is 5-tert-butyl-3-[[[2-fluoro-4-[2-methoxy-6-(1-methylpyrazol-4-yl)-4-pyridinyl]phenyl]methylamino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-3-[[[2-fluoro-4-[2-methoxy-6-(1-methylpyrazol-4-yl)-4-pyridinyl]phenyl]methylamino]methyl]thiophene-2-carboxylic acid
PubChem CID90159778
Molecular FormulaC27H29FN4O3S
Molecular Weight508.62 g/mol
Exact Mass508.19
IUPAC Name5-tert-butyl-3-[[[2-fluoro-4-[2-methoxy-6-(1-methylpyrazol-4-yl)-4-pyridinyl]phenyl]methylamino]methyl]thiophene-2-carboxylic acid
SMILESCOc1cc(-c2ccc(CNCc3cc(C(C)(C)C)sc3C(=O)O)c(F)c2)cc(-c2cnn(C)c2)n1
InChIInChI=1S/C27H29FN4O3S/c1-27(2,3)23-10-19(25(36-23)26(33)34)13-29-12-17-7-6-16(8-21(17)28)18-9-22(31-24(11-18)35-5)20-14-30-32(4)15-20/h6-11,14-15,29H,12-13H2,1-5H3,(H,33,34)
InChIKeyMHFYKCFBDCEVHS-UHFFFAOYSA-N
XLogP5.64
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.62
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-[[[2-fluoro-4-[2-methoxy-6-(1-methylpyrazol-4-yl)-4-pyridinyl]phenyl]methylamino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-tert-butyl-3-[[[2-fluoro-4-[2-methoxy-6-(1-methylpyrazol-4-yl)-4-pyridinyl]phenyl]methylamino]methyl]thiophene-2-carboxylic acid (CID 90159778) is 5-tert-butyl-3-[[[2-fluoro-4-[2-methoxy-6-(1-methylpyrazol-4-yl)-4-pyridinyl]phenyl]methylamino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-3-[[[2-fluoro-4-[2-methoxy-6-(1-methylpyrazol-4-yl)-4-pyridinyl]phenyl]methylamino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-tert-butyl-3-[[[2-fluoro-4-[2-methoxy-6-(1-methylpyrazol-4-yl)-4-pyridinyl]phenyl]methylamino]methyl]thiophene-2-carboxylic acid is COc1cc(-c2ccc(CNCc3cc(C(C)(C)C)sc3C(=O)O)c(F)c2)cc(-c2cnn(C)c2)n1.
What is the InChIKey of 5-tert-butyl-3-[[[2-fluoro-4-[2-methoxy-6-(1-methylpyrazol-4-yl)-4-pyridinyl]phenyl]methylamino]methyl]thiophene-2-carboxylic acid?
The InChIKey is MHFYKCFBDCEVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O3S/c1-27(2,3)23-10-19(25(36-23)26(33)34)13-29-12-17-7-6-16(8-21(17)28)18-9-22(31-24(11-18)35-5)20-14-30-32(4)15-20/h6-11,14-15,29H,12-13H2,1-5H3,(H,33,34).
What are the key properties of 5-tert-butyl-3-[[[2-fluoro-4-[2-methoxy-6-(1-methylpyrazol-4-yl)-4-pyridinyl]phenyl]methylamino]methyl]thiophene-2-carboxylic acid?
5-tert-butyl-3-[[[2-fluoro-4-[2-methoxy-6-(1-methylpyrazol-4-yl)-4-pyridinyl]phenyl]methylamino]methyl]thiophene-2-carboxylic acid has a molecular weight of 508.62 g/mol, XLogP of 5.64, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-[[[2-fluoro-4-[2-methoxy-6-(1-methylpyrazol-4-yl)-4-pyridinyl]phenyl]methylamino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 90159778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).