N-[3-[(4-chlorophenyl)methyl-[2-(2-fluoroanilino)-2-oxoethyl]carbamoyl]cyclobutyl]-5-[4-(5-phenylthiophen-2-yl)triazol-1-yl]pyridine-3-carboxamide

C38H31ClFN7O3S — CID 166344750

IUPACN-[3-[(4-chlorophenyl)methyl-[2-(2-fluoroanilino)-2-oxoethyl]carbamoyl]cyclobutyl]-5-[4-(5-phenylthiophen-2-yl)triazol-1-yl]pyridine-3-carboxamide
SMILESO=C(CN(Cc1ccc(Cl)cc1)C(=O)C1CC(NC(=O)c2cncc(-n3cc(-c4ccc(-c5ccccc5)s4)nn3)c2)C1)Nc1ccccc1F
InChIInChI=1S/C38H31ClFN7O3S/c39-28-12-10-24(11-13-28)21-46(23-36(48)43-32-9-5-4-8-31(32)40)38(50)26-16-29(17-26)42-37(49)27-18-30(20-41-19-27)47-22-33(44-45-47)35-15-14-34(51-35)25-6-2-1-3-7-25/h1-15,18-20,22,26,29H,16-17,21,23H2,(H,42,49)(H,43,48)
InChIKeyNBBFGRSHDUTPEA-UHFFFAOYSA-N
MW720.23 g/mol
LogP7.03
Rot. Bonds11

About N-[3-[(4-chlorophenyl)methyl-[2-(2-fluoroanilino)-2-oxoethyl]carbamoyl]cyclobutyl]-5-[4-(5-phenylthiophen-2-yl)triazol-1-yl]pyridine-3-carboxamide

N-[3-[(4-chlorophenyl)methyl-[2-(2-fluoroanilino)-2-oxoethyl]carbamoyl]cyclobutyl]-5-[4-(5-phenylthiophen-2-yl)triazol-1-yl]pyridine-3-carboxamide (PubChem CID 166344750) has the molecular formula C38H31ClFN7O3S and a molecular weight of 720.23 g/mol. Its IUPAC name is N-[3-[(4-chlorophenyl)methyl-[2-(2-fluoroanilino)-2-oxoethyl]carbamoyl]cyclobutyl]-5-[4-(5-phenylthiophen-2-yl)triazol-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[(4-chlorophenyl)methyl-[2-(2-fluoroanilino)-2-oxoethyl]carbamoyl]cyclobutyl]-5-[4-(5-phenylthiophen-2-yl)triazol-1-yl]pyridine-3-carboxamide
PubChem CID166344750
Molecular FormulaC38H31ClFN7O3S
Molecular Weight720.23 g/mol
Exact Mass719.19
IUPAC NameN-[3-[(4-chlorophenyl)methyl-[2-(2-fluoroanilino)-2-oxoethyl]carbamoyl]cyclobutyl]-5-[4-(5-phenylthiophen-2-yl)triazol-1-yl]pyridine-3-carboxamide
SMILESO=C(CN(Cc1ccc(Cl)cc1)C(=O)C1CC(NC(=O)c2cncc(-n3cc(-c4ccc(-c5ccccc5)s4)nn3)c2)C1)Nc1ccccc1F
InChIInChI=1S/C38H31ClFN7O3S/c39-28-12-10-24(11-13-28)21-46(23-36(48)43-32-9-5-4-8-31(32)40)38(50)26-16-29(17-26)42-37(49)27-18-30(20-41-19-27)47-22-33(44-45-47)35-15-14-34(51-35)25-6-2-1-3-7-25/h1-15,18-20,22,26,29H,16-17,21,23H2,(H,42,49)(H,43,48)
InChIKeyNBBFGRSHDUTPEA-UHFFFAOYSA-N
XLogP7.03
TPSA122.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.23
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-chlorophenyl)methyl-[2-(2-fluoroanilino)-2-oxoethyl]carbamoyl]cyclobutyl]-5-[4-(5-phenylthiophen-2-yl)triazol-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-[3-[(4-chlorophenyl)methyl-[2-(2-fluoroanilino)-2-oxoethyl]carbamoyl]cyclobutyl]-5-[4-(5-phenylthiophen-2-yl)triazol-1-yl]pyridine-3-carboxamide (CID 166344750) is N-[3-[(4-chlorophenyl)methyl-[2-(2-fluoroanilino)-2-oxoethyl]carbamoyl]cyclobutyl]-5-[4-(5-phenylthiophen-2-yl)triazol-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[3-[(4-chlorophenyl)methyl-[2-(2-fluoroanilino)-2-oxoethyl]carbamoyl]cyclobutyl]-5-[4-(5-phenylthiophen-2-yl)triazol-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[3-[(4-chlorophenyl)methyl-[2-(2-fluoroanilino)-2-oxoethyl]carbamoyl]cyclobutyl]-5-[4-(5-phenylthiophen-2-yl)triazol-1-yl]pyridine-3-carboxamide is O=C(CN(Cc1ccc(Cl)cc1)C(=O)C1CC(NC(=O)c2cncc(-n3cc(-c4ccc(-c5ccccc5)s4)nn3)c2)C1)Nc1ccccc1F.
What is the InChIKey of N-[3-[(4-chlorophenyl)methyl-[2-(2-fluoroanilino)-2-oxoethyl]carbamoyl]cyclobutyl]-5-[4-(5-phenylthiophen-2-yl)triazol-1-yl]pyridine-3-carboxamide?
The InChIKey is NBBFGRSHDUTPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31ClFN7O3S/c39-28-12-10-24(11-13-28)21-46(23-36(48)43-32-9-5-4-8-31(32)40)38(50)26-16-29(17-26)42-37(49)27-18-30(20-41-19-27)47-22-33(44-45-47)35-15-14-34(51-35)25-6-2-1-3-7-25/h1-15,18-20,22,26,29H,16-17,21,23H2,(H,42,49)(H,43,48).
What are the key properties of N-[3-[(4-chlorophenyl)methyl-[2-(2-fluoroanilino)-2-oxoethyl]carbamoyl]cyclobutyl]-5-[4-(5-phenylthiophen-2-yl)triazol-1-yl]pyridine-3-carboxamide?
N-[3-[(4-chlorophenyl)methyl-[2-(2-fluoroanilino)-2-oxoethyl]carbamoyl]cyclobutyl]-5-[4-(5-phenylthiophen-2-yl)triazol-1-yl]pyridine-3-carboxamide has a molecular weight of 720.23 g/mol, XLogP of 7.03, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-chlorophenyl)methyl-[2-(2-fluoroanilino)-2-oxoethyl]carbamoyl]cyclobutyl]-5-[4-(5-phenylthiophen-2-yl)triazol-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 166344750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).