N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-5-(4-methylsulfonyl-1,4-diazepan-1-yl)pyridine-2-carboxamide

C24H24ClFN6O4S — CID 21072771

IUPACN-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-5-(4-methylsulfonyl-1,4-diazepan-1-yl)pyridine-2-carboxamide
SMILESCS(=O)(=O)N1CCCN(c2ccc(C(=O)Nc3ccc(F)cc3C(=O)Nc3ccc(Cl)cn3)nc2)CC1
InChIInChI=1S/C24H24ClFN6O4S/c1-37(35,36)32-10-2-9-31(11-12-32)18-5-7-21(27-15-18)24(34)29-20-6-4-17(26)13-19(20)23(33)30-22-8-3-16(25)14-28-22/h3-8,13-15H,2,9-12H2,1H3,(H,29,34)(H,28,30,33)
InChIKeyDGDUYIDRWUNTFO-UHFFFAOYSA-N
MW547.01 g/mol
LogP3.25
Rot. Bonds6

About N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-5-(4-methylsulfonyl-1,4-diazepan-1-yl)pyridine-2-carboxamide

N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-5-(4-methylsulfonyl-1,4-diazepan-1-yl)pyridine-2-carboxamide (PubChem CID 21072771) has the molecular formula C24H24ClFN6O4S and a molecular weight of 547.01 g/mol. Its IUPAC name is N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-5-(4-methylsulfonyl-1,4-diazepan-1-yl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-5-(4-methylsulfonyl-1,4-diazepan-1-yl)pyridine-2-carboxamide
PubChem CID21072771
Molecular FormulaC24H24ClFN6O4S
Molecular Weight547.01 g/mol
Exact Mass546.13
IUPAC NameN-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-5-(4-methylsulfonyl-1,4-diazepan-1-yl)pyridine-2-carboxamide
SMILESCS(=O)(=O)N1CCCN(c2ccc(C(=O)Nc3ccc(F)cc3C(=O)Nc3ccc(Cl)cn3)nc2)CC1
InChIInChI=1S/C24H24ClFN6O4S/c1-37(35,36)32-10-2-9-31(11-12-32)18-5-7-21(27-15-18)24(34)29-20-6-4-17(26)13-19(20)23(33)30-22-8-3-16(25)14-28-22/h3-8,13-15H,2,9-12H2,1H3,(H,29,34)(H,28,30,33)
InChIKeyDGDUYIDRWUNTFO-UHFFFAOYSA-N
XLogP3.25
TPSA124.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.01
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-5-(4-methylsulfonyl-1,4-diazepan-1-yl)pyridine-2-carboxamide?
The IUPAC name of N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-5-(4-methylsulfonyl-1,4-diazepan-1-yl)pyridine-2-carboxamide (CID 21072771) is N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-5-(4-methylsulfonyl-1,4-diazepan-1-yl)pyridine-2-carboxamide.
What is the SMILES notation for N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-5-(4-methylsulfonyl-1,4-diazepan-1-yl)pyridine-2-carboxamide?
The canonical SMILES for N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-5-(4-methylsulfonyl-1,4-diazepan-1-yl)pyridine-2-carboxamide is CS(=O)(=O)N1CCCN(c2ccc(C(=O)Nc3ccc(F)cc3C(=O)Nc3ccc(Cl)cn3)nc2)CC1.
What is the InChIKey of N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-5-(4-methylsulfonyl-1,4-diazepan-1-yl)pyridine-2-carboxamide?
The InChIKey is DGDUYIDRWUNTFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN6O4S/c1-37(35,36)32-10-2-9-31(11-12-32)18-5-7-21(27-15-18)24(34)29-20-6-4-17(26)13-19(20)23(33)30-22-8-3-16(25)14-28-22/h3-8,13-15H,2,9-12H2,1H3,(H,29,34)(H,28,30,33).
What are the key properties of N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-5-(4-methylsulfonyl-1,4-diazepan-1-yl)pyridine-2-carboxamide?
N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-5-(4-methylsulfonyl-1,4-diazepan-1-yl)pyridine-2-carboxamide has a molecular weight of 547.01 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-5-(4-methylsulfonyl-1,4-diazepan-1-yl)pyridine-2-carboxamide is sourced from PubChem (CID 21072771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).