N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(1,4-diazepan-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

C25H26ClFN6O — CID 22055262

IUPACN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(1,4-diazepan-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESFc1cccc(COc2ccc(Nc3ncnn4ccc(CN5CCCNCC5)c34)cc2Cl)c1
InChIInChI=1S/C25H26ClFN6O/c26-22-14-21(5-6-23(22)34-16-18-3-1-4-20(27)13-18)31-25-24-19(7-11-33(24)30-17-29-25)15-32-10-2-8-28-9-12-32/h1,3-7,11,13-14,17,28H,2,8-10,12,15-16H2,(H,29,30,31)
InChIKeyHRJCFUJRPZRZAO-UHFFFAOYSA-N
MW480.98 g/mol
LogP4.64
Rot. Bonds7

About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(1,4-diazepan-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(1,4-diazepan-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 22055262) has the molecular formula C25H26ClFN6O and a molecular weight of 480.98 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(1,4-diazepan-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(1,4-diazepan-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID22055262
Molecular FormulaC25H26ClFN6O
Molecular Weight480.98 g/mol
Exact Mass480.18
IUPAC NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(1,4-diazepan-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESFc1cccc(COc2ccc(Nc3ncnn4ccc(CN5CCCNCC5)c34)cc2Cl)c1
InChIInChI=1S/C25H26ClFN6O/c26-22-14-21(5-6-23(22)34-16-18-3-1-4-20(27)13-18)31-25-24-19(7-11-33(24)30-17-29-25)15-32-10-2-8-28-9-12-32/h1,3-7,11,13-14,17,28H,2,8-10,12,15-16H2,(H,29,30,31)
InChIKeyHRJCFUJRPZRZAO-UHFFFAOYSA-N
XLogP4.64
TPSA66.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.98
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(1,4-diazepan-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(1,4-diazepan-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 22055262) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(1,4-diazepan-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(1,4-diazepan-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(1,4-diazepan-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is Fc1cccc(COc2ccc(Nc3ncnn4ccc(CN5CCCNCC5)c34)cc2Cl)c1.
What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(1,4-diazepan-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is HRJCFUJRPZRZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN6O/c26-22-14-21(5-6-23(22)34-16-18-3-1-4-20(27)13-18)31-25-24-19(7-11-33(24)30-17-29-25)15-32-10-2-8-28-9-12-32/h1,3-7,11,13-14,17,28H,2,8-10,12,15-16H2,(H,29,30,31).
What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(1,4-diazepan-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(1,4-diazepan-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 480.98 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(1,4-diazepan-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 22055262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).