(2S)-1-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide

C30H31FN6O4S — CID 67440981

IUPAC(2S)-1-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(Oc2ccnc3cc(-c4ccc(CN5CCC[C@H]5C(=O)NCCO)cn4)sc23)c(F)c1)NC1CC1
InChIInChI=1S/C30H31FN6O4S/c31-21-14-20(36-30(40)35-19-4-5-19)6-8-25(21)41-26-9-10-32-23-15-27(42-28(23)26)22-7-3-18(16-34-22)17-37-12-1-2-24(37)29(39)33-11-13-38/h3,6-10,14-16,19,24,38H,1-2,4-5,11-13,17H2,(H,33,39)(H2,35,36,40)/t24-/m0/s1
InChIKeyOCTJCEOBVYEXRV-DEOSSOPVSA-N
MW590.68 g/mol
LogP4.65
Rot. Bonds10

About (2S)-1-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide

(2S)-1-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide (PubChem CID 67440981) has the molecular formula C30H31FN6O4S and a molecular weight of 590.68 g/mol. Its IUPAC name is (2S)-1-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide
PubChem CID67440981
Molecular FormulaC30H31FN6O4S
Molecular Weight590.68 g/mol
Exact Mass590.21
IUPAC Name(2S)-1-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(Oc2ccnc3cc(-c4ccc(CN5CCC[C@H]5C(=O)NCCO)cn4)sc23)c(F)c1)NC1CC1
InChIInChI=1S/C30H31FN6O4S/c31-21-14-20(36-30(40)35-19-4-5-19)6-8-25(21)41-26-9-10-32-23-15-27(42-28(23)26)22-7-3-18(16-34-22)17-37-12-1-2-24(37)29(39)33-11-13-38/h3,6-10,14-16,19,24,38H,1-2,4-5,11-13,17H2,(H,33,39)(H2,35,36,40)/t24-/m0/s1
InChIKeyOCTJCEOBVYEXRV-DEOSSOPVSA-N
XLogP4.65
TPSA128.71 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.68
LogP ≤ 54.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S)-1-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide with MolForge

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Related Compounds

1-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)piperidine-3-carboxamide
CID 67441798
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
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-[3-fluoro-4-[2-[5-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea
CID 86658603
[2-[4-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]-2-oxoethyl] acetate
CID 67441803
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
N-[(3S)-1-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-2-oxopyrrolidin-3-yl]acetamide
CID 67442527
1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea
CID 71541834
1-[4-[2-[5-[[4-(2-amino-3-methylbutanoyl)piperazin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-cyclopropylurea
CID 77430024
1-[[6-[7-[2-fluoro-4-(oxetan-3-ylcarbamoylamino)phenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperidine-3-carboxylic acid
CID 123511517
[2-[4-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]-2-oxoethyl] butanoate
CID 71542307
ethyl 3-[4-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]butanoate
CID 67443632

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide (CID 67440981) is (2S)-1-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide is O=C(Nc1ccc(Oc2ccnc3cc(-c4ccc(CN5CCC[C@H]5C(=O)NCCO)cn4)sc23)c(F)c1)NC1CC1.
What is the InChIKey of (2S)-1-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide?
The InChIKey is OCTJCEOBVYEXRV-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H31FN6O4S/c31-21-14-20(36-30(40)35-19-4-5-19)6-8-25(21)41-26-9-10-32-23-15-27(42-28(23)26)22-7-3-18(16-34-22)17-37-12-1-2-24(37)29(39)33-11-13-38/h3,6-10,14-16,19,24,38H,1-2,4-5,11-13,17H2,(H,33,39)(H2,35,36,40)/t24-/m0/s1.
What are the key properties of (2S)-1-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide?
(2S)-1-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide has a molecular weight of 590.68 g/mol, XLogP of 4.65, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 67440981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).