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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Related Compounds

3-(3-methoxyphenyl)-1-methyl-N-((5-(thiophen-3-yl)pyridin-3-yl)methyl)-1H-pyrazole-5-carboxamide
CID 76151126
3-(3-methoxyphenyl)-1-methyl-N-((2-(thiophen-2-yl)pyridin-4-yl)methyl)-1H-pyrazole-5-carboxamide
CID 91630369
5-tert-butyl-3-({2-fluoro-4-[2-methoxy-6-(1-methyl-1H-pyrazol-4-yl)-pyridin-4-yl]-benzylamino}-methyl)-thiophene-2-carboxylic acid methyl ester
CID 90159267
2-tert-butyl-5-{2-fluoro-4-[2-methoxy-6-(1-methyl-1H-pyrazol-4-yl)-pyridin-4-yl]-benzyl}-4,5-dihydro-thieno[2,3-c]pyrrol-6-one
CID 90159529
methyl 4-(1-(2,6-difluorophenyl)-4-methoxy-1H-pyrazolo[4,3-c]pyridin-3-yl)thiophene-2-carboxylate
CID 117988024
4-[1-(2,6-Difluorophenyl)-4-methoxypyrazolo[4,3-c]pyridin-3-yl]thiophene-2-carboxylic acid
CID 141388937
4-[3-[2-(7-Fluoro-4-methoxyindazol-1-yl)ethylamino]-2-pyridinyl]thiophene-2-carboxylic acid
CID 156711288
methyl 5-tert-butyl-3-[[[2-fluoro-4-[2-methoxy-6-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]phenyl]methylamino]methyl]thiophene-2-carboxylate
CID 144627188
2-(3-Methoxyanilino)-2-(6-methoxy-3-pyridinyl)-1-(1-methyl-4-thiophen-2-ylpyrazol-3-yl)ethanone
CID 117605359
4-(1-tert-butyl-4-methoxy-1H-pyrazolo[4,3-c]pyridin-3-yl)thiophene-2-carboxylic acid
CID 117987927
4-(1-cyclopentyl-4-methoxy-1H-pyrazolo[4,3-c]pyridin-3-yl)thiophene-2-carboxylic acid
CID 117988076
(E)-3-[5-[[1-[[1-(6-methoxy-3-pyridinyl)pyrazol-3-yl]methyl]cyclohexanecarbonyl]amino]thiophen-3-yl]prop-2-enoic acid
CID 135316306

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).