1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-[2-(dimethylamino)ethyl]azetidine-3-carboxamide

C33H36FN5O3S — CID 58474319

IUPAC1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-[2-(dimethylamino)ethyl]azetidine-3-carboxamide
SMILESCN(C)CCNC(=O)C1CN(Cc2ccc(-c3cc4nccc(Oc5ccc(CC(=O)CC6CC6)cc5F)c4s3)nc2)C1
InChIInChI=1S/C33H36FN5O3S/c1-38(2)12-11-36-33(41)24-19-39(20-24)18-23-5-7-27(37-17-23)31-16-28-32(43-31)30(9-10-35-28)42-29-8-6-22(15-26(29)34)14-25(40)13-21-3-4-21/h5-10,15-17,21,24H,3-4,11-14,18-20H2,1-2H3,(H,36,41)
InChIKeyVBMSADQHTLQTEJ-UHFFFAOYSA-N
MW601.75 g/mol
LogP5.31
Rot. Bonds13

About 1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-[2-(dimethylamino)ethyl]azetidine-3-carboxamide

1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-[2-(dimethylamino)ethyl]azetidine-3-carboxamide (PubChem CID 58474319) has the molecular formula C33H36FN5O3S and a molecular weight of 601.75 g/mol. Its IUPAC name is 1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-[2-(dimethylamino)ethyl]azetidine-3-carboxamide.

Molecular Properties

Compound Name1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-[2-(dimethylamino)ethyl]azetidine-3-carboxamide
PubChem CID58474319
Molecular FormulaC33H36FN5O3S
Molecular Weight601.75 g/mol
Exact Mass601.25
IUPAC Name1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-[2-(dimethylamino)ethyl]azetidine-3-carboxamide
SMILESCN(C)CCNC(=O)C1CN(Cc2ccc(-c3cc4nccc(Oc5ccc(CC(=O)CC6CC6)cc5F)c4s3)nc2)C1
InChIInChI=1S/C33H36FN5O3S/c1-38(2)12-11-36-33(41)24-19-39(20-24)18-23-5-7-27(37-17-23)31-16-28-32(43-31)30(9-10-35-28)42-29-8-6-22(15-26(29)34)14-25(40)13-21-3-4-21/h5-10,15-17,21,24H,3-4,11-14,18-20H2,1-2H3,(H,36,41)
InChIKeyVBMSADQHTLQTEJ-UHFFFAOYSA-N
XLogP5.31
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.75
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-[2-(dimethylamino)ethyl]azetidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-[2-(dimethylamino)ethyl]azetidine-3-carboxamide?
The IUPAC name of 1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-[2-(dimethylamino)ethyl]azetidine-3-carboxamide (CID 58474319) is 1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-[2-(dimethylamino)ethyl]azetidine-3-carboxamide.
What is the SMILES notation for 1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-[2-(dimethylamino)ethyl]azetidine-3-carboxamide?
The canonical SMILES for 1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-[2-(dimethylamino)ethyl]azetidine-3-carboxamide is CN(C)CCNC(=O)C1CN(Cc2ccc(-c3cc4nccc(Oc5ccc(CC(=O)CC6CC6)cc5F)c4s3)nc2)C1.
What is the InChIKey of 1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-[2-(dimethylamino)ethyl]azetidine-3-carboxamide?
The InChIKey is VBMSADQHTLQTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36FN5O3S/c1-38(2)12-11-36-33(41)24-19-39(20-24)18-23-5-7-27(37-17-23)31-16-28-32(43-31)30(9-10-35-28)42-29-8-6-22(15-26(29)34)14-25(40)13-21-3-4-21/h5-10,15-17,21,24H,3-4,11-14,18-20H2,1-2H3,(H,36,41).
What are the key properties of 1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-[2-(dimethylamino)ethyl]azetidine-3-carboxamide?
1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-[2-(dimethylamino)ethyl]azetidine-3-carboxamide has a molecular weight of 601.75 g/mol, XLogP of 5.31, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-[2-(dimethylamino)ethyl]azetidine-3-carboxamide is sourced from PubChem (CID 58474319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).