N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-3,5-difluoro-4-(4-methyl-1,4-diazepan-1-yl)benzamide

C25H23ClF3N5O2 — CID 21075304

IUPACN-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-3,5-difluoro-4-(4-methyl-1,4-diazepan-1-yl)benzamide
SMILESCN1CCCN(c2c(F)cc(C(=O)Nc3ccc(F)cc3C(=O)Nc3ccc(Cl)cn3)cc2F)CC1
InChIInChI=1S/C25H23ClF3N5O2/c1-33-7-2-8-34(10-9-33)23-19(28)11-15(12-20(23)29)24(35)31-21-5-4-17(27)13-18(21)25(36)32-22-6-3-16(26)14-30-22/h3-6,11-14H,2,7-10H2,1H3,(H,31,35)(H,30,32,36)
InChIKeyQRHSGMKEDZIGKT-UHFFFAOYSA-N
MW517.94 g/mol
LogP4.80
Rot. Bonds5

About N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-3,5-difluoro-4-(4-methyl-1,4-diazepan-1-yl)benzamide

N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-3,5-difluoro-4-(4-methyl-1,4-diazepan-1-yl)benzamide (PubChem CID 21075304) has the molecular formula C25H23ClF3N5O2 and a molecular weight of 517.94 g/mol. Its IUPAC name is N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-3,5-difluoro-4-(4-methyl-1,4-diazepan-1-yl)benzamide.

Molecular Properties

Compound NameN-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-3,5-difluoro-4-(4-methyl-1,4-diazepan-1-yl)benzamide
PubChem CID21075304
Molecular FormulaC25H23ClF3N5O2
Molecular Weight517.94 g/mol
Exact Mass517.15
IUPAC NameN-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-3,5-difluoro-4-(4-methyl-1,4-diazepan-1-yl)benzamide
SMILESCN1CCCN(c2c(F)cc(C(=O)Nc3ccc(F)cc3C(=O)Nc3ccc(Cl)cn3)cc2F)CC1
InChIInChI=1S/C25H23ClF3N5O2/c1-33-7-2-8-34(10-9-33)23-19(28)11-15(12-20(23)29)24(35)31-21-5-4-17(27)13-18(21)25(36)32-22-6-3-16(26)14-30-22/h3-6,11-14H,2,7-10H2,1H3,(H,31,35)(H,30,32,36)
InChIKeyQRHSGMKEDZIGKT-UHFFFAOYSA-N
XLogP4.80
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.94
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]carbamoyl]phenyl]-1,4-diazepane-1-carboxylate
CID 21075308
N-(5-chloro-2-pyridinyl)-5-fluoro-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide
CID 10183390
N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-5-fluoropyrimidine-2-carboxamide
CID 21072666
N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-6-(4-methyl-1,4-diazepan-1-yl)pyridine-3-carboxamide
CID 59108390
N-[4-chloro-2-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]-5-(4-methyl-1,4-diazepan-1-yl)pyrazine-2-carboxamide
CID 21072746
N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-5-(1,4-diazepan-1-yl)pyrimidine-2-carboxamide
CID 10183642
N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-pyridinyl]-2-(4-methyl-1,4-diazepan-1-yl)pyridine-3-carboxamide
CID 21072729
4-(azetidine-1-carboximidoyl)-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluorobenzamide
CID 18727742
N-(5-chloro-2-pyridinyl)-2-[[(2Z,4E,6Z)-3-(2-ethoxyethoxy)-2-methyl-5-(4-methyl-1,4-diazepan-1-yl)octa-2,4,6-trienoyl]amino]-5-fluorobenzamide
CID 142161715
N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-1-pyridin-4-ylpiperidine-4-carboxamide
CID 20597993
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(1,4-diazepan-1-yl)benzoyl]amino]benzamide
CID 21075332
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide
CID 10162145

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-3,5-difluoro-4-(4-methyl-1,4-diazepan-1-yl)benzamide?
The IUPAC name of N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-3,5-difluoro-4-(4-methyl-1,4-diazepan-1-yl)benzamide (CID 21075304) is N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-3,5-difluoro-4-(4-methyl-1,4-diazepan-1-yl)benzamide.
What is the SMILES notation for N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-3,5-difluoro-4-(4-methyl-1,4-diazepan-1-yl)benzamide?
The canonical SMILES for N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-3,5-difluoro-4-(4-methyl-1,4-diazepan-1-yl)benzamide is CN1CCCN(c2c(F)cc(C(=O)Nc3ccc(F)cc3C(=O)Nc3ccc(Cl)cn3)cc2F)CC1.
What is the InChIKey of N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-3,5-difluoro-4-(4-methyl-1,4-diazepan-1-yl)benzamide?
The InChIKey is QRHSGMKEDZIGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF3N5O2/c1-33-7-2-8-34(10-9-33)23-19(28)11-15(12-20(23)29)24(35)31-21-5-4-17(27)13-18(21)25(36)32-22-6-3-16(26)14-30-22/h3-6,11-14H,2,7-10H2,1H3,(H,31,35)(H,30,32,36).
What are the key properties of N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-3,5-difluoro-4-(4-methyl-1,4-diazepan-1-yl)benzamide?
N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-3,5-difluoro-4-(4-methyl-1,4-diazepan-1-yl)benzamide has a molecular weight of 517.94 g/mol, XLogP of 4.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-3,5-difluoro-4-(4-methyl-1,4-diazepan-1-yl)benzamide is sourced from PubChem (CID 21075304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).