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

C28H31FN4O3S — CID 90159267

IUPACmethyl 5-tert-butyl-3-[[[2-fluoro-4-[2-methoxy-6-(1-methylpyrazol-4-yl)-4-pyridinyl]phenyl]methylamino]methyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(C(C)(C)C)cc1CNCc1ccc(-c2cc(OC)nc(-c3cnn(C)c3)c2)cc1F
InChIInChI=1S/C28H31FN4O3S/c1-28(2,3)24-11-20(26(37-24)27(34)36-6)14-30-13-18-8-7-17(9-22(18)29)19-10-23(32-25(12-19)35-5)21-15-31-33(4)16-21/h7-12,15-16,30H,13-14H2,1-6H3
InChIKeyKNBJDKDSQTXWNG-UHFFFAOYSA-N
MW522.65 g/mol
LogP5.73
Rot. Bonds8

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

methyl 5-tert-butyl-3-[[[2-fluoro-4-[2-methoxy-6-(1-methylpyrazol-4-yl)-4-pyridinyl]phenyl]methylamino]methyl]thiophene-2-carboxylate (PubChem CID 90159267) has the molecular formula C28H31FN4O3S and a molecular weight of 522.65 g/mol. Its IUPAC name is methyl 5-tert-butyl-3-[[[2-fluoro-4-[2-methoxy-6-(1-methylpyrazol-4-yl)-4-pyridinyl]phenyl]methylamino]methyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-tert-butyl-3-[[[2-fluoro-4-[2-methoxy-6-(1-methylpyrazol-4-yl)-4-pyridinyl]phenyl]methylamino]methyl]thiophene-2-carboxylate
PubChem CID90159267
Molecular FormulaC28H31FN4O3S
Molecular Weight522.65 g/mol
Exact Mass522.21
IUPAC Namemethyl 5-tert-butyl-3-[[[2-fluoro-4-[2-methoxy-6-(1-methylpyrazol-4-yl)-4-pyridinyl]phenyl]methylamino]methyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(C(C)(C)C)cc1CNCc1ccc(-c2cc(OC)nc(-c3cnn(C)c3)c2)cc1F
InChIInChI=1S/C28H31FN4O3S/c1-28(2,3)24-11-20(26(37-24)27(34)36-6)14-30-13-18-8-7-17(9-22(18)29)19-10-23(32-25(12-19)35-5)21-15-31-33(4)16-21/h7-12,15-16,30H,13-14H2,1-6H3
InChIKeyKNBJDKDSQTXWNG-UHFFFAOYSA-N
XLogP5.73
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.65
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 5-tert-butyl-3-[[[2-fluoro-4-[2-methoxy-6-(1-methylpyrazol-4-yl)-4-pyridinyl]phenyl]methylamino]methyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-tert-butyl-3-[[[2-fluoro-4-[2-methoxy-6-(1-methylpyrazol-4-yl)-4-pyridinyl]phenyl]methylamino]methyl]thiophene-2-carboxylate (CID 90159267) is methyl 5-tert-butyl-3-[[[2-fluoro-4-[2-methoxy-6-(1-methylpyrazol-4-yl)-4-pyridinyl]phenyl]methylamino]methyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-tert-butyl-3-[[[2-fluoro-4-[2-methoxy-6-(1-methylpyrazol-4-yl)-4-pyridinyl]phenyl]methylamino]methyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-tert-butyl-3-[[[2-fluoro-4-[2-methoxy-6-(1-methylpyrazol-4-yl)-4-pyridinyl]phenyl]methylamino]methyl]thiophene-2-carboxylate is COC(=O)c1sc(C(C)(C)C)cc1CNCc1ccc(-c2cc(OC)nc(-c3cnn(C)c3)c2)cc1F.
What is the InChIKey of methyl 5-tert-butyl-3-[[[2-fluoro-4-[2-methoxy-6-(1-methylpyrazol-4-yl)-4-pyridinyl]phenyl]methylamino]methyl]thiophene-2-carboxylate?
The InChIKey is KNBJDKDSQTXWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O3S/c1-28(2,3)24-11-20(26(37-24)27(34)36-6)14-30-13-18-8-7-17(9-22(18)29)19-10-23(32-25(12-19)35-5)21-15-31-33(4)16-21/h7-12,15-16,30H,13-14H2,1-6H3.
What are the key properties of methyl 5-tert-butyl-3-[[[2-fluoro-4-[2-methoxy-6-(1-methylpyrazol-4-yl)-4-pyridinyl]phenyl]methylamino]methyl]thiophene-2-carboxylate?
methyl 5-tert-butyl-3-[[[2-fluoro-4-[2-methoxy-6-(1-methylpyrazol-4-yl)-4-pyridinyl]phenyl]methylamino]methyl]thiophene-2-carboxylate has a molecular weight of 522.65 g/mol, XLogP of 5.73, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-tert-butyl-3-[[[2-fluoro-4-[2-methoxy-6-(1-methylpyrazol-4-yl)-4-pyridinyl]phenyl]methylamino]methyl]thiophene-2-carboxylate is sourced from PubChem (CID 90159267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).