2-[[[1-[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbonyl]piperidin-4-yl]-methylcarbamoyl]amino]acetic acid

C34H34FN5O6S — CID 58474962

IUPAC2-[[[1-[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbonyl]piperidin-4-yl]-methylcarbamoyl]amino]acetic acid
SMILESCN(C(=O)NCC(=O)O)C1CCN(C(=O)c2ccc(-c3cc4nccc(Oc5ccc(CC(=O)CC6CC6)cc5F)c4s3)nc2)CC1
InChIInChI=1S/C34H34FN5O6S/c1-39(34(45)38-19-31(42)43)23-9-12-40(13-10-23)33(44)22-5-6-26(37-18-22)30-17-27-32(47-30)29(8-11-36-27)46-28-7-4-21(16-25(28)35)15-24(41)14-20-2-3-20/h4-8,11,16-18,20,23H,2-3,9-10,12-15,19H2,1H3,(H,38,45)(H,42,43)
InChIKeyLSFWXCXXCUCSPD-UHFFFAOYSA-N
MW659.74 g/mol
LogP5.53
Rot. Bonds11

About 2-[[[1-[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbonyl]piperidin-4-yl]-methylcarbamoyl]amino]acetic acid

2-[[[1-[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbonyl]piperidin-4-yl]-methylcarbamoyl]amino]acetic acid (PubChem CID 58474962) has the molecular formula C34H34FN5O6S and a molecular weight of 659.74 g/mol. Its IUPAC name is 2-[[[1-[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbonyl]piperidin-4-yl]-methylcarbamoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[[1-[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbonyl]piperidin-4-yl]-methylcarbamoyl]amino]acetic acid
PubChem CID58474962
Molecular FormulaC34H34FN5O6S
Molecular Weight659.74 g/mol
Exact Mass659.22
IUPAC Name2-[[[1-[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbonyl]piperidin-4-yl]-methylcarbamoyl]amino]acetic acid
SMILESCN(C(=O)NCC(=O)O)C1CCN(C(=O)c2ccc(-c3cc4nccc(Oc5ccc(CC(=O)CC6CC6)cc5F)c4s3)nc2)CC1
InChIInChI=1S/C34H34FN5O6S/c1-39(34(45)38-19-31(42)43)23-9-12-40(13-10-23)33(44)22-5-6-26(37-18-22)30-17-27-32(47-30)29(8-11-36-27)46-28-7-4-21(16-25(28)35)15-24(41)14-20-2-3-20/h4-8,11,16-18,20,23H,2-3,9-10,12-15,19H2,1H3,(H,38,45)(H,42,43)
InChIKeyLSFWXCXXCUCSPD-UHFFFAOYSA-N
XLogP5.53
TPSA142.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.74
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[[1-[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbonyl]piperidin-4-yl]-methylcarbamoyl]amino]acetic acid with MolForge

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Related Compounds

Methyl 2-[3-[[7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propylamino]acetate
CID 86290624
Methyl 2-[3-[[7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 86290626
3-[({7-[4-({[(2-Fluoro-5-methylphenyl)amino]carbonyl}amino)phenoxy]thieno[3,2-b]pyridin-2-yl}carbonyl)amino]propanoic acid
CID 51040944
Ethyl 2-[4-[3-[[7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl]piperazin-1-yl]acetate
CID 86290582
Methyl ({3-[({7-[3-fluoro-4-({[(2-fluoro-5-methylphenyl)amino]carbonyl}amino)phenoxy]thieno[3,2-b]pyridin-2-yl}carbonyl)amino]propyl}amino)acetate
CID 86290665
Dimethyl 2,2'-({3-[({7-[3-fluoro-4-({[(2-fluoro-5-methylphenyl)amino]carbonyl}amino)phenoxy]thieno[3,2-b]pyridin-2-yl}carbonyl)amino]propyl}imino)diacetate
CID 86290666
Ethyl 2-[4-[2-[4-[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]piperazin-1-yl]acetyl]piperazin-1-yl]acetate
CID 86290706
1-(3-Acetylphenyl)-3-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea
CID 25270925
3-[[3-Fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamoylamino]benzamide
CID 44229903
2-[[7-[4-[(2-Fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]acetic acid
CID 51040740
2-[[7-[3-Fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]acetic acid
CID 51040943
[2-[4-[[6-[7-[4-(Cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]-2-oxoethyl] 2-amino-3-methylbutanoate
CID 53476281

Frequently Asked Questions

What is the IUPAC name of 2-[[[1-[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbonyl]piperidin-4-yl]-methylcarbamoyl]amino]acetic acid?
The IUPAC name of 2-[[[1-[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbonyl]piperidin-4-yl]-methylcarbamoyl]amino]acetic acid (CID 58474962) is 2-[[[1-[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbonyl]piperidin-4-yl]-methylcarbamoyl]amino]acetic acid.
What is the SMILES notation for 2-[[[1-[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbonyl]piperidin-4-yl]-methylcarbamoyl]amino]acetic acid?
The canonical SMILES for 2-[[[1-[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbonyl]piperidin-4-yl]-methylcarbamoyl]amino]acetic acid is CN(C(=O)NCC(=O)O)C1CCN(C(=O)c2ccc(-c3cc4nccc(Oc5ccc(CC(=O)CC6CC6)cc5F)c4s3)nc2)CC1.
What is the InChIKey of 2-[[[1-[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbonyl]piperidin-4-yl]-methylcarbamoyl]amino]acetic acid?
The InChIKey is LSFWXCXXCUCSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34FN5O6S/c1-39(34(45)38-19-31(42)43)23-9-12-40(13-10-23)33(44)22-5-6-26(37-18-22)30-17-27-32(47-30)29(8-11-36-27)46-28-7-4-21(16-25(28)35)15-24(41)14-20-2-3-20/h4-8,11,16-18,20,23H,2-3,9-10,12-15,19H2,1H3,(H,38,45)(H,42,43).
What are the key properties of 2-[[[1-[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbonyl]piperidin-4-yl]-methylcarbamoyl]amino]acetic acid?
2-[[[1-[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbonyl]piperidin-4-yl]-methylcarbamoyl]amino]acetic acid has a molecular weight of 659.74 g/mol, XLogP of 5.53, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[1-[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbonyl]piperidin-4-yl]-methylcarbamoyl]amino]acetic acid is sourced from PubChem (CID 58474962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).