N-[2-[4-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl]-N-propylacetamide

C29H31FN4O3S — CID 58474753

IUPACN-[2-[4-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl]-N-propylacetamide
SMILESCCCN(CCn1cc(-c2cc3nccc(Oc4ccc(CC(=O)CC5CC5)cc4F)c3s2)cn1)C(C)=O
InChIInChI=1S/C29H31FN4O3S/c1-3-10-33(19(2)35)11-12-34-18-22(17-32-34)28-16-25-29(38-28)27(8-9-31-25)37-26-7-6-21(15-24(26)30)14-23(36)13-20-4-5-20/h6-9,15-18,20H,3-5,10-14H2,1-2H3
InChIKeyIIDFOOQDBZXQRY-UHFFFAOYSA-N
MW534.66 g/mol
LogP6.26
Rot. Bonds12

About N-[2-[4-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl]-N-propylacetamide

N-[2-[4-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl]-N-propylacetamide (PubChem CID 58474753) has the molecular formula C29H31FN4O3S and a molecular weight of 534.66 g/mol. Its IUPAC name is N-[2-[4-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl]-N-propylacetamide.

Molecular Properties

Compound NameN-[2-[4-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl]-N-propylacetamide
PubChem CID58474753
Molecular FormulaC29H31FN4O3S
Molecular Weight534.66 g/mol
Exact Mass534.21
IUPAC NameN-[2-[4-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl]-N-propylacetamide
SMILESCCCN(CCn1cc(-c2cc3nccc(Oc4ccc(CC(=O)CC5CC5)cc4F)c3s2)cn1)C(C)=O
InChIInChI=1S/C29H31FN4O3S/c1-3-10-33(19(2)35)11-12-34-18-22(17-32-34)28-16-25-29(38-28)27(8-9-31-25)37-26-7-6-21(15-24(26)30)14-23(36)13-20-4-5-20/h6-9,15-18,20H,3-5,10-14H2,1-2H3
InChIKeyIIDFOOQDBZXQRY-UHFFFAOYSA-N
XLogP6.26
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.66
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl]-N-propylacetamide?
The IUPAC name of N-[2-[4-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl]-N-propylacetamide (CID 58474753) is N-[2-[4-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl]-N-propylacetamide.
What is the SMILES notation for N-[2-[4-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl]-N-propylacetamide?
The canonical SMILES for N-[2-[4-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl]-N-propylacetamide is CCCN(CCn1cc(-c2cc3nccc(Oc4ccc(CC(=O)CC5CC5)cc4F)c3s2)cn1)C(C)=O.
What is the InChIKey of N-[2-[4-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl]-N-propylacetamide?
The InChIKey is IIDFOOQDBZXQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O3S/c1-3-10-33(19(2)35)11-12-34-18-22(17-32-34)28-16-25-29(38-28)27(8-9-31-25)37-26-7-6-21(15-24(26)30)14-23(36)13-20-4-5-20/h6-9,15-18,20H,3-5,10-14H2,1-2H3.
What are the key properties of N-[2-[4-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl]-N-propylacetamide?
N-[2-[4-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl]-N-propylacetamide has a molecular weight of 534.66 g/mol, XLogP of 6.26, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl]-N-propylacetamide is sourced from PubChem (CID 58474753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).