1-(3-chloro-4-fluorophenyl)-3-[6-[4-(2,4-difluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]urea

C24H21ClF3N5O2 — CID 46053456

IUPAC1-(3-chloro-4-fluorophenyl)-3-[6-[4-(2,4-difluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]urea
SMILESO=C(Nc1ccc(N2CCCN(C(=O)c3ccc(F)cc3F)CC2)nc1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C24H21ClF3N5O2/c25-19-13-16(3-6-20(19)27)30-24(35)31-17-4-7-22(29-14-17)32-8-1-9-33(11-10-32)23(34)18-5-2-15(26)12-21(18)28/h2-7,12-14H,1,8-11H2,(H2,30,31,35)
InChIKeyBHPHASLCFVTLJY-UHFFFAOYSA-N
MW503.91 g/mol
LogP5.15
Rot. Bonds4

About 1-(3-chloro-4-fluorophenyl)-3-[6-[4-(2,4-difluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]urea

1-(3-chloro-4-fluorophenyl)-3-[6-[4-(2,4-difluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]urea (PubChem CID 46053456) has the molecular formula C24H21ClF3N5O2 and a molecular weight of 503.91 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[6-[4-(2,4-difluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[6-[4-(2,4-difluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]urea
PubChem CID46053456
Molecular FormulaC24H21ClF3N5O2
Molecular Weight503.91 g/mol
Exact Mass503.13
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[6-[4-(2,4-difluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]urea
SMILESO=C(Nc1ccc(N2CCCN(C(=O)c3ccc(F)cc3F)CC2)nc1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C24H21ClF3N5O2/c25-19-13-16(3-6-20(19)27)30-24(35)31-17-4-7-22(29-14-17)32-8-1-9-33(11-10-32)23(34)18-5-2-15(26)12-21(18)28/h2-7,12-14H,1,8-11H2,(H2,30,31,35)
InChIKeyBHPHASLCFVTLJY-UHFFFAOYSA-N
XLogP5.15
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.91
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[6-[4-(2,4-difluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]urea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[6-[4-(2,4-difluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]urea (CID 46053456) is 1-(3-chloro-4-fluorophenyl)-3-[6-[4-(2,4-difluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]urea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[6-[4-(2,4-difluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]urea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[6-[4-(2,4-difluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]urea is O=C(Nc1ccc(N2CCCN(C(=O)c3ccc(F)cc3F)CC2)nc1)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[6-[4-(2,4-difluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]urea?
The InChIKey is BHPHASLCFVTLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF3N5O2/c25-19-13-16(3-6-20(19)27)30-24(35)31-17-4-7-22(29-14-17)32-8-1-9-33(11-10-32)23(34)18-5-2-15(26)12-21(18)28/h2-7,12-14H,1,8-11H2,(H2,30,31,35).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[6-[4-(2,4-difluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]urea?
1-(3-chloro-4-fluorophenyl)-3-[6-[4-(2,4-difluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]urea has a molecular weight of 503.91 g/mol, XLogP of 5.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-[6-[4-(2,4-difluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]urea is sourced from PubChem (CID 46053456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).