5-[(3-fluorobenzoyl)amino]-3-methyl-N-[1-(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)pyrrolidin-3-yl]thiophene-2-carboxamide

C22H22FN5O4S — CID 167879394

IUPAC5-[(3-fluorobenzoyl)amino]-3-methyl-N-[1-(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)pyrrolidin-3-yl]thiophene-2-carboxamide
SMILESCc1cc(NC(=O)c2cccc(F)c2)sc1C(=O)NC1CCN(c2cc(=O)n(C)c(=O)[nH]2)C1
InChIInChI=1S/C22H22FN5O4S/c1-12-8-17(26-20(30)13-4-3-5-14(23)9-13)33-19(12)21(31)24-15-6-7-28(11-15)16-10-18(29)27(2)22(32)25-16/h3-5,8-10,15H,6-7,11H2,1-2H3,(H,24,31)(H,25,32)(H,26,30)
InChIKeyMQPKWYXGCFRNPI-UHFFFAOYSA-N
MW471.51 g/mol
LogP1.84
Rot. Bonds5

About 5-[(3-fluorobenzoyl)amino]-3-methyl-N-[1-(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)pyrrolidin-3-yl]thiophene-2-carboxamide

5-[(3-fluorobenzoyl)amino]-3-methyl-N-[1-(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)pyrrolidin-3-yl]thiophene-2-carboxamide (PubChem CID 167879394) has the molecular formula C22H22FN5O4S and a molecular weight of 471.51 g/mol. Its IUPAC name is 5-[(3-fluorobenzoyl)amino]-3-methyl-N-[1-(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)pyrrolidin-3-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[(3-fluorobenzoyl)amino]-3-methyl-N-[1-(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)pyrrolidin-3-yl]thiophene-2-carboxamide
PubChem CID167879394
Molecular FormulaC22H22FN5O4S
Molecular Weight471.51 g/mol
Exact Mass471.14
IUPAC Name5-[(3-fluorobenzoyl)amino]-3-methyl-N-[1-(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)pyrrolidin-3-yl]thiophene-2-carboxamide
SMILESCc1cc(NC(=O)c2cccc(F)c2)sc1C(=O)NC1CCN(c2cc(=O)n(C)c(=O)[nH]2)C1
InChIInChI=1S/C22H22FN5O4S/c1-12-8-17(26-20(30)13-4-3-5-14(23)9-13)33-19(12)21(31)24-15-6-7-28(11-15)16-10-18(29)27(2)22(32)25-16/h3-5,8-10,15H,6-7,11H2,1-2H3,(H,24,31)(H,25,32)(H,26,30)
InChIKeyMQPKWYXGCFRNPI-UHFFFAOYSA-N
XLogP1.84
TPSA116.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-(Carbamoylamino)-5-Phenyl-N-[(3s)-Piperidin-3-Yl]thiophene-3-Carboxamide
CID 11313946
(3R,4S)-3-(2-chlorothiophene-5-carboxamido)-N,N-dimethyl-4-(4-(2-oxopyridin-1(2H)-yl)benzamido)pyrrolidine-1-carboxamide
CID 44434840
(3R,4S)-3-(2-chlorothiophene-5-carboxamido)-N-methyl-4-(4-(2-oxopyridin-1(2H)-yl)benzamido)pyrrolidine-1-carboxamide
CID 11191236
(S)-1-(5-(4-fluorophenyl)-3-(piperidin-3-ylcarbamoyl)thiophen-2-yl)urea
CID 11349000
1-(3-((S)-piperidin-3-ylcarbamoyl)-5-(2-fluorophenyl)thiophen-2-yl)urea
CID 44560374
1-(3-((S)-piperidin-3-ylcarbamoyl)-5-(3-fluorophenyl)thiophen-2-yl)urea
CID 44560375
1-(3-((S)-piperidin-3-ylcarbamoyl)-5-(3-carbamoylphenyl)thiophen-2-yl)urea
CID 44560523
(S)-1-(3-(piperidin-3-ylcarbamoyl)-5-p-tolylthiophen-2-yl)urea
CID 44560524
(S)-1-(3-(piperidin-3-ylcarbamoyl)-5-(4-(trifluoromethyl)phenyl)thiophen-2-yl)urea
CID 44560526
(S)-1-(5-(4-aminophenyl)-3-(piperidin-3-ylcarbamoyl)thiophen-2-yl)urea
CID 44560570
(S)-1-(5-(4-(dimethylamino)phenyl)-3-(piperidin-3-ylcarbamoyl)thiophen-2-yl)urea
CID 44560571
1-(3-((S)-piperidin-3-ylcarbamoyl)-5-(3-acetamidophenyl)thiophen-2-yl)urea
CID 44560572

Frequently Asked Questions

What is the IUPAC name of 5-[(3-fluorobenzoyl)amino]-3-methyl-N-[1-(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)pyrrolidin-3-yl]thiophene-2-carboxamide?
The IUPAC name of 5-[(3-fluorobenzoyl)amino]-3-methyl-N-[1-(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)pyrrolidin-3-yl]thiophene-2-carboxamide (CID 167879394) is 5-[(3-fluorobenzoyl)amino]-3-methyl-N-[1-(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)pyrrolidin-3-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[(3-fluorobenzoyl)amino]-3-methyl-N-[1-(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)pyrrolidin-3-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-[(3-fluorobenzoyl)amino]-3-methyl-N-[1-(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)pyrrolidin-3-yl]thiophene-2-carboxamide is Cc1cc(NC(=O)c2cccc(F)c2)sc1C(=O)NC1CCN(c2cc(=O)n(C)c(=O)[nH]2)C1.
What is the InChIKey of 5-[(3-fluorobenzoyl)amino]-3-methyl-N-[1-(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)pyrrolidin-3-yl]thiophene-2-carboxamide?
The InChIKey is MQPKWYXGCFRNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O4S/c1-12-8-17(26-20(30)13-4-3-5-14(23)9-13)33-19(12)21(31)24-15-6-7-28(11-15)16-10-18(29)27(2)22(32)25-16/h3-5,8-10,15H,6-7,11H2,1-2H3,(H,24,31)(H,25,32)(H,26,30).
What are the key properties of 5-[(3-fluorobenzoyl)amino]-3-methyl-N-[1-(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)pyrrolidin-3-yl]thiophene-2-carboxamide?
5-[(3-fluorobenzoyl)amino]-3-methyl-N-[1-(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)pyrrolidin-3-yl]thiophene-2-carboxamide has a molecular weight of 471.51 g/mol, XLogP of 1.84, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-fluorobenzoyl)amino]-3-methyl-N-[1-(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)pyrrolidin-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 167879394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).