N-[(S)-(4-chlorophenyl)-cyclopropylmethyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide

C24H24ClN7O — CID 118696919

IUPACN-[(S)-(4-chlorophenyl)-cyclopropylmethyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
SMILESCn1cc(-c2cc3c(N4CC(C(=O)N[C@H](c5ccc(Cl)cc5)C5CC5)C4)ncnn3c2)cn1
InChIInChI=1S/C24H24ClN7O/c1-30-10-18(9-27-30)17-8-21-23(26-14-28-32(21)13-17)31-11-19(12-31)24(33)29-22(15-2-3-15)16-4-6-20(25)7-5-16/h4-10,13-15,19,22H,2-3,11-12H2,1H3,(H,29,33)/t22-/m0/s1
InChIKeyZEWLZVUAWWGSMO-QFIPXVFZSA-N
MW461.96 g/mol
LogP3.49
Rot. Bonds6

About N-[(S)-(4-chlorophenyl)-cyclopropylmethyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide

N-[(S)-(4-chlorophenyl)-cyclopropylmethyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide (PubChem CID 118696919) has the molecular formula C24H24ClN7O and a molecular weight of 461.96 g/mol. Its IUPAC name is N-[(S)-(4-chlorophenyl)-cyclopropylmethyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide.

Molecular Properties

Compound NameN-[(S)-(4-chlorophenyl)-cyclopropylmethyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
PubChem CID118696919
Molecular FormulaC24H24ClN7O
Molecular Weight461.96 g/mol
Exact Mass461.17
IUPAC NameN-[(S)-(4-chlorophenyl)-cyclopropylmethyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
SMILESCn1cc(-c2cc3c(N4CC(C(=O)N[C@H](c5ccc(Cl)cc5)C5CC5)C4)ncnn3c2)cn1
InChIInChI=1S/C24H24ClN7O/c1-30-10-18(9-27-30)17-8-21-23(26-14-28-32(21)13-17)31-11-19(12-31)24(33)29-22(15-2-3-15)16-4-6-20(25)7-5-16/h4-10,13-15,19,22H,2-3,11-12H2,1H3,(H,29,33)/t22-/m0/s1
InChIKeyZEWLZVUAWWGSMO-QFIPXVFZSA-N
XLogP3.49
TPSA80.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.96
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(S)-(4-chlorophenyl)-cyclopropylmethyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-(4-chlorophenyl)-cyclopropylmethyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
The IUPAC name of N-[(S)-(4-chlorophenyl)-cyclopropylmethyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide (CID 118696919) is N-[(S)-(4-chlorophenyl)-cyclopropylmethyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide.
What is the SMILES notation for N-[(S)-(4-chlorophenyl)-cyclopropylmethyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
The canonical SMILES for N-[(S)-(4-chlorophenyl)-cyclopropylmethyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide is Cn1cc(-c2cc3c(N4CC(C(=O)N[C@H](c5ccc(Cl)cc5)C5CC5)C4)ncnn3c2)cn1.
What is the InChIKey of N-[(S)-(4-chlorophenyl)-cyclopropylmethyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
The InChIKey is ZEWLZVUAWWGSMO-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H24ClN7O/c1-30-10-18(9-27-30)17-8-21-23(26-14-28-32(21)13-17)31-11-19(12-31)24(33)29-22(15-2-3-15)16-4-6-20(25)7-5-16/h4-10,13-15,19,22H,2-3,11-12H2,1H3,(H,29,33)/t22-/m0/s1.
What are the key properties of N-[(S)-(4-chlorophenyl)-cyclopropylmethyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
N-[(S)-(4-chlorophenyl)-cyclopropylmethyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide has a molecular weight of 461.96 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(4-chlorophenyl)-cyclopropylmethyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide is sourced from PubChem (CID 118696919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).