5-[3-[3-(carbamoylamino)-3-oxoprop-1-enyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(2-fluoroethyl)thiophene-2-carboxamide

C20H20FN7O3S — CID 123325548

IUPAC5-[3-[3-(carbamoylamino)-3-oxoprop-1-enyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(2-fluoroethyl)thiophene-2-carboxamide
SMILESNC(=O)NC(=O)C=Cc1cnn2c(NC3CC3)cc(-c3ccc(C(=O)NCCF)s3)nc12
InChIInChI=1S/C20H20FN7O3S/c21-7-8-23-19(30)15-5-4-14(32-15)13-9-16(25-12-2-3-12)28-18(26-13)11(10-24-28)1-6-17(29)27-20(22)31/h1,4-6,9-10,12,25H,2-3,7-8H2,(H,23,30)(H3,22,27,29,31)
InChIKeySCUUVSGQQDMVCF-UHFFFAOYSA-N
MW457.49 g/mol
LogP1.94
Rot. Bonds8

About 5-[3-[3-(carbamoylamino)-3-oxoprop-1-enyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(2-fluoroethyl)thiophene-2-carboxamide

5-[3-[3-(carbamoylamino)-3-oxoprop-1-enyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(2-fluoroethyl)thiophene-2-carboxamide (PubChem CID 123325548) has the molecular formula C20H20FN7O3S and a molecular weight of 457.49 g/mol. Its IUPAC name is 5-[3-[3-(carbamoylamino)-3-oxoprop-1-enyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(2-fluoroethyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[3-[3-(carbamoylamino)-3-oxoprop-1-enyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(2-fluoroethyl)thiophene-2-carboxamide
PubChem CID123325548
Molecular FormulaC20H20FN7O3S
Molecular Weight457.49 g/mol
Exact Mass457.13
IUPAC Name5-[3-[3-(carbamoylamino)-3-oxoprop-1-enyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(2-fluoroethyl)thiophene-2-carboxamide
SMILESNC(=O)NC(=O)C=Cc1cnn2c(NC3CC3)cc(-c3ccc(C(=O)NCCF)s3)nc12
InChIInChI=1S/C20H20FN7O3S/c21-7-8-23-19(30)15-5-4-14(32-15)13-9-16(25-12-2-3-12)28-18(26-13)11(10-24-28)1-6-17(29)27-20(22)31/h1,4-6,9-10,12,25H,2-3,7-8H2,(H,23,30)(H3,22,27,29,31)
InChIKeySCUUVSGQQDMVCF-UHFFFAOYSA-N
XLogP1.94
TPSA143.51 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 51.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-(carbamoylamino)-3-oxoprop-1-enyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(2-fluoroethyl)thiophene-2-carboxamide?
The IUPAC name of 5-[3-[3-(carbamoylamino)-3-oxoprop-1-enyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(2-fluoroethyl)thiophene-2-carboxamide (CID 123325548) is 5-[3-[3-(carbamoylamino)-3-oxoprop-1-enyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(2-fluoroethyl)thiophene-2-carboxamide.
What is the SMILES notation for 5-[3-[3-(carbamoylamino)-3-oxoprop-1-enyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(2-fluoroethyl)thiophene-2-carboxamide?
The canonical SMILES for 5-[3-[3-(carbamoylamino)-3-oxoprop-1-enyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(2-fluoroethyl)thiophene-2-carboxamide is NC(=O)NC(=O)C=Cc1cnn2c(NC3CC3)cc(-c3ccc(C(=O)NCCF)s3)nc12.
What is the InChIKey of 5-[3-[3-(carbamoylamino)-3-oxoprop-1-enyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(2-fluoroethyl)thiophene-2-carboxamide?
The InChIKey is SCUUVSGQQDMVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN7O3S/c21-7-8-23-19(30)15-5-4-14(32-15)13-9-16(25-12-2-3-12)28-18(26-13)11(10-24-28)1-6-17(29)27-20(22)31/h1,4-6,9-10,12,25H,2-3,7-8H2,(H,23,30)(H3,22,27,29,31).
What are the key properties of 5-[3-[3-(carbamoylamino)-3-oxoprop-1-enyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(2-fluoroethyl)thiophene-2-carboxamide?
5-[3-[3-(carbamoylamino)-3-oxoprop-1-enyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(2-fluoroethyl)thiophene-2-carboxamide has a molecular weight of 457.49 g/mol, XLogP of 1.94, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[3-(carbamoylamino)-3-oxoprop-1-enyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(2-fluoroethyl)thiophene-2-carboxamide is sourced from PubChem (CID 123325548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).