tert-butyl 4-[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]carbamoyl]phenyl]-1,4-diazepane-1-carboxylate

C29H31ClFN5O4 — CID 21075308

IUPACtert-butyl 4-[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]carbamoyl]phenyl]-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(c2ccc(C(=O)Nc3ccc(F)cc3C(=O)Nc3ccc(Cl)cn3)cc2)CC1
InChIInChI=1S/C29H31ClFN5O4/c1-29(2,3)40-28(39)36-14-4-13-35(15-16-36)22-9-5-19(6-10-22)26(37)33-24-11-8-21(31)17-23(24)27(38)34-25-12-7-20(30)18-32-25/h5-12,17-18H,4,13-16H2,1-3H3,(H,33,37)(H,32,34,38)
InChIKeyDBEJSGSIUUTLCC-UHFFFAOYSA-N
MW568.05 g/mol
LogP5.83
Rot. Bonds5

About tert-butyl 4-[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]carbamoyl]phenyl]-1,4-diazepane-1-carboxylate

tert-butyl 4-[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]carbamoyl]phenyl]-1,4-diazepane-1-carboxylate (PubChem CID 21075308) has the molecular formula C29H31ClFN5O4 and a molecular weight of 568.05 g/mol. Its IUPAC name is tert-butyl 4-[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]carbamoyl]phenyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]carbamoyl]phenyl]-1,4-diazepane-1-carboxylate
PubChem CID21075308
Molecular FormulaC29H31ClFN5O4
Molecular Weight568.05 g/mol
Exact Mass567.20
IUPAC Nametert-butyl 4-[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]carbamoyl]phenyl]-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(c2ccc(C(=O)Nc3ccc(F)cc3C(=O)Nc3ccc(Cl)cn3)cc2)CC1
InChIInChI=1S/C29H31ClFN5O4/c1-29(2,3)40-28(39)36-14-4-13-35(15-16-36)22-9-5-19(6-10-22)26(37)33-24-11-8-21(31)17-23(24)27(38)34-25-12-7-20(30)18-32-25/h5-12,17-18H,4,13-16H2,1-3H3,(H,33,37)(H,32,34,38)
InChIKeyDBEJSGSIUUTLCC-UHFFFAOYSA-N
XLogP5.83
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.05
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]carbamoyl]phenyl]-1,4-diazepane-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[[4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]phenyl]methyl]piperazine-1-carboxylate
CID 20747516
tert-butyl 4-[5-tert-butyl-2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]carbamoyl]phenoxy]piperidine-1-carboxylate
CID 68535476
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]-3,5-difluoro-4-(4-methyl-1,4-diazepan-1-yl)benzamide
CID 21075304
tert-butyl 4-[5-[[4-chloro-2-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]carbamoyl]pyrazin-2-yl]-1,4-diazepane-1-carboxylate
CID 21072692
tert-butyl 4-[6-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-5-methoxycarbonylphenyl]carbamoyl]pyridazin-3-yl]-1,4-diazepane-1-carboxylate
CID 21072716
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(1,4-diazepan-1-yl)benzoyl]amino]benzamide
CID 21075332
tert-butyl 4-[(1E,3Z)-1,4-diamino-5-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methylanilino]-5-oxopenta-1,3-dienyl]-1,4-diazepane-1-carboxylate
CID 142112034
N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-1-pyridin-4-ylpiperidine-4-carboxamide
CID 20597993
N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-5-(1,4-diazepan-1-yl)pyrimidine-2-carboxamide
CID 10183642
4-(azetidine-1-carboximidoyl)-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluorobenzamide
CID 18727742
tert-butyl 4-[4-[2-(methylamino)propanoyl]phenyl]-1,4-diazepane-1-carboxylate
CID 83971817

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]carbamoyl]phenyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]carbamoyl]phenyl]-1,4-diazepane-1-carboxylate (CID 21075308) is tert-butyl 4-[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]carbamoyl]phenyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]carbamoyl]phenyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]carbamoyl]phenyl]-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCN(c2ccc(C(=O)Nc3ccc(F)cc3C(=O)Nc3ccc(Cl)cn3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]carbamoyl]phenyl]-1,4-diazepane-1-carboxylate?
The InChIKey is DBEJSGSIUUTLCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClFN5O4/c1-29(2,3)40-28(39)36-14-4-13-35(15-16-36)22-9-5-19(6-10-22)26(37)33-24-11-8-21(31)17-23(24)27(38)34-25-12-7-20(30)18-32-25/h5-12,17-18H,4,13-16H2,1-3H3,(H,33,37)(H,32,34,38).
What are the key properties of tert-butyl 4-[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]carbamoyl]phenyl]-1,4-diazepane-1-carboxylate?
tert-butyl 4-[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]carbamoyl]phenyl]-1,4-diazepane-1-carboxylate has a molecular weight of 568.05 g/mol, XLogP of 5.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]carbamoyl]phenyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 21075308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).