4-[[6-[7-[4-(cyclopropylcarbamoylamino)-2,3-difluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]-methylamino]butanoic acid

C27H25F2N5O4S — CID 67442333

IUPAC4-[[6-[7-[4-(cyclopropylcarbamoylamino)-2,3-difluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)c1ccc(-c2cc3nccc(Oc4ccc(NC(=O)NC5CC5)c(F)c4F)c3s2)nc1
InChIInChI=1S/C27H25F2N5O4S/c1-34(12-2-3-23(35)36)16-6-7-17(31-14-16)22-13-19-26(39-22)21(10-11-30-19)38-20-9-8-18(24(28)25(20)29)33-27(37)32-15-4-5-15/h6-11,13-15H,2-5,12H2,1H3,(H,35,36)(H2,32,33,37)
InChIKeyBYRINJFNYZUDIC-UHFFFAOYSA-N
MW553.59 g/mol
LogP6.01
Rot. Bonds10

About 4-[[6-[7-[4-(cyclopropylcarbamoylamino)-2,3-difluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]-methylamino]butanoic acid

4-[[6-[7-[4-(cyclopropylcarbamoylamino)-2,3-difluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]-methylamino]butanoic acid (PubChem CID 67442333) has the molecular formula C27H25F2N5O4S and a molecular weight of 553.59 g/mol. Its IUPAC name is 4-[[6-[7-[4-(cyclopropylcarbamoylamino)-2,3-difluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[6-[7-[4-(cyclopropylcarbamoylamino)-2,3-difluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]-methylamino]butanoic acid
PubChem CID67442333
Molecular FormulaC27H25F2N5O4S
Molecular Weight553.59 g/mol
Exact Mass553.16
IUPAC Name4-[[6-[7-[4-(cyclopropylcarbamoylamino)-2,3-difluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)c1ccc(-c2cc3nccc(Oc4ccc(NC(=O)NC5CC5)c(F)c4F)c3s2)nc1
InChIInChI=1S/C27H25F2N5O4S/c1-34(12-2-3-23(35)36)16-6-7-17(31-14-16)22-13-19-26(39-22)21(10-11-30-19)38-20-9-8-18(24(28)25(20)29)33-27(37)32-15-4-5-15/h6-11,13-15H,2-5,12H2,1H3,(H,35,36)(H2,32,33,37)
InChIKeyBYRINJFNYZUDIC-UHFFFAOYSA-N
XLogP6.01
TPSA116.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.59
LogP ≤ 56.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[6-[7-[4-(cyclopropylcarbamoylamino)-2,3-difluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]-methylamino]butanoic acid with MolForge

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Related Compounds

1-cyclopropyl-3-[2,3-difluoro-4-(2-pyridin-2-ylthieno[3,2-b]pyridin-7-yl)oxyphenyl]urea
CID 141318353
1-cyclopropyl-3-[4-[2-[5-[[4-[3-(dimethylamino)propyl]anilino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]urea
CID 67442602
1-cyclopropyl-3-[4-[2-[5-[2,3-dimethyl-6-[methyl(propyl)amino]hexyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]urea
CID 123291174
1-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)-N-methylpyrrolidine-2-carboxamide
CID 67448677
6-[[1-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperidin-4-yl]methyl-methylamino]-4,5-dimethyl-6-oxohexanoic acid
CID 123601864
tert-butyl N-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methylsulfonylethyl)carbamate
CID 67442547
N-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-2-hydroxy-N-(2-methoxyethyl)propanamide
CID 67444246
1-cyclopropyl-3-[2,3-difluoro-4-[2-(5-methoxy-2-pyridinyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
CID 58474489
N-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)-2-methylbutanamide
CID 123739029
1-[4-[2-[5-[(4-aminopiperidin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-cyclopropylurea
CID 67443027
1-cyclopropyl-3-[4-[2-[5-[2-ethyl-5-[2-(2-propoxyethoxy)ethoxy]pentyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]urea
CID 123699489
1-cyclopropyl-3-[3-fluoro-4-[2-[5-[(2-oxopiperazin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea
CID 67460621

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[7-[4-(cyclopropylcarbamoylamino)-2,3-difluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]-methylamino]butanoic acid?
The IUPAC name of 4-[[6-[7-[4-(cyclopropylcarbamoylamino)-2,3-difluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]-methylamino]butanoic acid (CID 67442333) is 4-[[6-[7-[4-(cyclopropylcarbamoylamino)-2,3-difluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]-methylamino]butanoic acid.
What is the SMILES notation for 4-[[6-[7-[4-(cyclopropylcarbamoylamino)-2,3-difluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]-methylamino]butanoic acid?
The canonical SMILES for 4-[[6-[7-[4-(cyclopropylcarbamoylamino)-2,3-difluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]-methylamino]butanoic acid is CN(CCCC(=O)O)c1ccc(-c2cc3nccc(Oc4ccc(NC(=O)NC5CC5)c(F)c4F)c3s2)nc1.
What is the InChIKey of 4-[[6-[7-[4-(cyclopropylcarbamoylamino)-2,3-difluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]-methylamino]butanoic acid?
The InChIKey is BYRINJFNYZUDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N5O4S/c1-34(12-2-3-23(35)36)16-6-7-17(31-14-16)22-13-19-26(39-22)21(10-11-30-19)38-20-9-8-18(24(28)25(20)29)33-27(37)32-15-4-5-15/h6-11,13-15H,2-5,12H2,1H3,(H,35,36)(H2,32,33,37).
What are the key properties of 4-[[6-[7-[4-(cyclopropylcarbamoylamino)-2,3-difluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]-methylamino]butanoic acid?
4-[[6-[7-[4-(cyclopropylcarbamoylamino)-2,3-difluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]-methylamino]butanoic acid has a molecular weight of 553.59 g/mol, XLogP of 6.01, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[7-[4-(cyclopropylcarbamoylamino)-2,3-difluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]-methylamino]butanoic acid is sourced from PubChem (CID 67442333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).