4-[[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[2-(4-fluoropiperidin-1-yl)ethyl]-1-methylpyrrole-2-carboxamide

C30H34ClFN8O4S — CID 10168536

IUPAC4-[[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[2-(4-fluoropiperidin-1-yl)ethyl]-1-methylpyrrole-2-carboxamide
SMILESCn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4sccc4Cl)cn3C)cn2C)cc1C(=O)NCCN1CCC(F)CC1
InChIInChI=1S/C30H34ClFN8O4S/c1-37-15-19(12-23(37)27(41)33-7-10-40-8-4-18(32)5-9-40)34-28(42)24-13-20(16-38(24)2)35-29(43)25-14-21(17-39(25)3)36-30(44)26-22(31)6-11-45-26/h6,11-18H,4-5,7-10H2,1-3H3,(H,33,41)(H,34,42)(H,35,43)(H,36,44)
InChIKeyYQTAVNSCHISTNW-UHFFFAOYSA-N
MW657.17 g/mol
LogP4.34
Rot. Bonds10

About 4-[[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[2-(4-fluoropiperidin-1-yl)ethyl]-1-methylpyrrole-2-carboxamide

4-[[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[2-(4-fluoropiperidin-1-yl)ethyl]-1-methylpyrrole-2-carboxamide (PubChem CID 10168536) has the molecular formula C30H34ClFN8O4S and a molecular weight of 657.17 g/mol. Its IUPAC name is 4-[[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[2-(4-fluoropiperidin-1-yl)ethyl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[2-(4-fluoropiperidin-1-yl)ethyl]-1-methylpyrrole-2-carboxamide
PubChem CID10168536
Molecular FormulaC30H34ClFN8O4S
Molecular Weight657.17 g/mol
Exact Mass656.21
IUPAC Name4-[[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[2-(4-fluoropiperidin-1-yl)ethyl]-1-methylpyrrole-2-carboxamide
SMILESCn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4sccc4Cl)cn3C)cn2C)cc1C(=O)NCCN1CCC(F)CC1
InChIInChI=1S/C30H34ClFN8O4S/c1-37-15-19(12-23(37)27(41)33-7-10-40-8-4-18(32)5-9-40)34-28(42)24-13-20(16-38(24)2)35-29(43)25-14-21(17-39(25)3)36-30(44)26-22(31)6-11-45-26/h6,11-18H,4-5,7-10H2,1-3H3,(H,33,41)(H,34,42)(H,35,43)(H,36,44)
InChIKeyYQTAVNSCHISTNW-UHFFFAOYSA-N
XLogP4.34
TPSA134.43 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.17
LogP ≤ 54.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 4-[[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[2-(4-fluoropiperidin-1-yl)ethyl]-1-methylpyrrole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[2-(4-fluoropiperidin-1-yl)ethyl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of 4-[[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[2-(4-fluoropiperidin-1-yl)ethyl]-1-methylpyrrole-2-carboxamide (CID 10168536) is 4-[[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[2-(4-fluoropiperidin-1-yl)ethyl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 4-[[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[2-(4-fluoropiperidin-1-yl)ethyl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 4-[[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[2-(4-fluoropiperidin-1-yl)ethyl]-1-methylpyrrole-2-carboxamide is Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4sccc4Cl)cn3C)cn2C)cc1C(=O)NCCN1CCC(F)CC1.
What is the InChIKey of 4-[[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[2-(4-fluoropiperidin-1-yl)ethyl]-1-methylpyrrole-2-carboxamide?
The InChIKey is YQTAVNSCHISTNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClFN8O4S/c1-37-15-19(12-23(37)27(41)33-7-10-40-8-4-18(32)5-9-40)34-28(42)24-13-20(16-38(24)2)35-29(43)25-14-21(17-39(25)3)36-30(44)26-22(31)6-11-45-26/h6,11-18H,4-5,7-10H2,1-3H3,(H,33,41)(H,34,42)(H,35,43)(H,36,44).
What are the key properties of 4-[[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[2-(4-fluoropiperidin-1-yl)ethyl]-1-methylpyrrole-2-carboxamide?
4-[[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[2-(4-fluoropiperidin-1-yl)ethyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 657.17 g/mol, XLogP of 4.34, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[2-(4-fluoropiperidin-1-yl)ethyl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 10168536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).