1-[6-[1-[2-[(E)-[[1-amino-4-(1-methylpyrazol-4-yl)pyrrol-2-yl]-[3-[2-(4-chlorophenyl)propanoylamino]azetidin-1-yl]methylidene]amino]propan-2-yl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-chlorophenyl)methyl]-3-methylazetidine-3-carboxamide

C45H48Cl2N14O2 — CID 145015034

IUPAC1-[6-[1-[2-[(E)-[[1-amino-4-(1-methylpyrazol-4-yl)pyrrol-2-yl]-[3-[2-(4-chlorophenyl)propanoylamino]azetidin-1-yl]methylidene]amino]propan-2-yl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-chlorophenyl)methyl]-3-methylazetidine-3-carboxamide
SMILESCC(C(=O)NC1CN(/C(=N/C(C)(C)n2cc(-c3cc4c(N5CC(C)(C(=O)NCc6ccc(Cl)cc6)C5)ncnn4c3)cn2)c2cc(-c3cnn(C)c3)cn2N)C1)c1ccc(Cl)cc1
InChIInChI=1S/C45H48Cl2N14O2/c1-28(30-8-12-36(47)13-9-30)42(62)54-37-23-57(24-37)41(38-14-31(20-59(38)48)33-17-51-56(5)19-33)55-44(2,3)61-22-34(18-52-61)32-15-39-40(50-27-53-60(39)21-32)58-25-45(4,26-58)43(63)49-16-29-6-10-35(46)11-7-29/h6-15,17-22,27-28,37H,16,23-26,48H2,1-5H3,(H,49,63)(H,54,62)/b55-41+
InChIKeyNZECBPAPWSKPEK-ACHHCLIXSA-N
MW887.88 g/mol
LogP5.70
Rot. Bonds12

About 1-[6-[1-[2-[(E)-[[1-amino-4-(1-methylpyrazol-4-yl)pyrrol-2-yl]-[3-[2-(4-chlorophenyl)propanoylamino]azetidin-1-yl]methylidene]amino]propan-2-yl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-chlorophenyl)methyl]-3-methylazetidine-3-carboxamide

1-[6-[1-[2-[(E)-[[1-amino-4-(1-methylpyrazol-4-yl)pyrrol-2-yl]-[3-[2-(4-chlorophenyl)propanoylamino]azetidin-1-yl]methylidene]amino]propan-2-yl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-chlorophenyl)methyl]-3-methylazetidine-3-carboxamide (PubChem CID 145015034) has the molecular formula C45H48Cl2N14O2 and a molecular weight of 887.88 g/mol. Its IUPAC name is 1-[6-[1-[2-[(E)-[[1-amino-4-(1-methylpyrazol-4-yl)pyrrol-2-yl]-[3-[2-(4-chlorophenyl)propanoylamino]azetidin-1-yl]methylidene]amino]propan-2-yl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-chlorophenyl)methyl]-3-methylazetidine-3-carboxamide.

Molecular Properties

Compound Name1-[6-[1-[2-[(E)-[[1-amino-4-(1-methylpyrazol-4-yl)pyrrol-2-yl]-[3-[2-(4-chlorophenyl)propanoylamino]azetidin-1-yl]methylidene]amino]propan-2-yl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-chlorophenyl)methyl]-3-methylazetidine-3-carboxamide
PubChem CID145015034
Molecular FormulaC45H48Cl2N14O2
Molecular Weight887.88 g/mol
Exact Mass886.35
IUPAC Name1-[6-[1-[2-[(E)-[[1-amino-4-(1-methylpyrazol-4-yl)pyrrol-2-yl]-[3-[2-(4-chlorophenyl)propanoylamino]azetidin-1-yl]methylidene]amino]propan-2-yl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-chlorophenyl)methyl]-3-methylazetidine-3-carboxamide
SMILESCC(C(=O)NC1CN(/C(=N/C(C)(C)n2cc(-c3cc4c(N5CC(C)(C(=O)NCc6ccc(Cl)cc6)C5)ncnn4c3)cn2)c2cc(-c3cnn(C)c3)cn2N)C1)c1ccc(Cl)cc1
InChIInChI=1S/C45H48Cl2N14O2/c1-28(30-8-12-36(47)13-9-30)42(62)54-37-23-57(24-37)41(38-14-31(20-59(38)48)33-17-51-56(5)19-33)55-44(2,3)61-22-34(18-52-61)32-15-39-40(50-27-53-60(39)21-32)58-25-45(4,26-58)43(63)49-16-29-6-10-35(46)11-7-29/h6-15,17-22,27-28,37H,16,23-26,48H2,1-5H3,(H,49,63)(H,54,62)/b55-41+
InChIKeyNZECBPAPWSKPEK-ACHHCLIXSA-N
XLogP5.70
TPSA173.82 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500887.88
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[1-[2-[(E)-[[1-amino-4-(1-methylpyrazol-4-yl)pyrrol-2-yl]-[3-[2-(4-chlorophenyl)propanoylamino]azetidin-1-yl]methylidene]amino]propan-2-yl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-chlorophenyl)methyl]-3-methylazetidine-3-carboxamide?
The IUPAC name of 1-[6-[1-[2-[(E)-[[1-amino-4-(1-methylpyrazol-4-yl)pyrrol-2-yl]-[3-[2-(4-chlorophenyl)propanoylamino]azetidin-1-yl]methylidene]amino]propan-2-yl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-chlorophenyl)methyl]-3-methylazetidine-3-carboxamide (CID 145015034) is 1-[6-[1-[2-[(E)-[[1-amino-4-(1-methylpyrazol-4-yl)pyrrol-2-yl]-[3-[2-(4-chlorophenyl)propanoylamino]azetidin-1-yl]methylidene]amino]propan-2-yl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-chlorophenyl)methyl]-3-methylazetidine-3-carboxamide.
What is the SMILES notation for 1-[6-[1-[2-[(E)-[[1-amino-4-(1-methylpyrazol-4-yl)pyrrol-2-yl]-[3-[2-(4-chlorophenyl)propanoylamino]azetidin-1-yl]methylidene]amino]propan-2-yl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-chlorophenyl)methyl]-3-methylazetidine-3-carboxamide?
The canonical SMILES for 1-[6-[1-[2-[(E)-[[1-amino-4-(1-methylpyrazol-4-yl)pyrrol-2-yl]-[3-[2-(4-chlorophenyl)propanoylamino]azetidin-1-yl]methylidene]amino]propan-2-yl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-chlorophenyl)methyl]-3-methylazetidine-3-carboxamide is CC(C(=O)NC1CN(/C(=N/C(C)(C)n2cc(-c3cc4c(N5CC(C)(C(=O)NCc6ccc(Cl)cc6)C5)ncnn4c3)cn2)c2cc(-c3cnn(C)c3)cn2N)C1)c1ccc(Cl)cc1.
What is the InChIKey of 1-[6-[1-[2-[(E)-[[1-amino-4-(1-methylpyrazol-4-yl)pyrrol-2-yl]-[3-[2-(4-chlorophenyl)propanoylamino]azetidin-1-yl]methylidene]amino]propan-2-yl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-chlorophenyl)methyl]-3-methylazetidine-3-carboxamide?
The InChIKey is NZECBPAPWSKPEK-ACHHCLIXSA-N. The full InChI is InChI=1S/C45H48Cl2N14O2/c1-28(30-8-12-36(47)13-9-30)42(62)54-37-23-57(24-37)41(38-14-31(20-59(38)48)33-17-51-56(5)19-33)55-44(2,3)61-22-34(18-52-61)32-15-39-40(50-27-53-60(39)21-32)58-25-45(4,26-58)43(63)49-16-29-6-10-35(46)11-7-29/h6-15,17-22,27-28,37H,16,23-26,48H2,1-5H3,(H,49,63)(H,54,62)/b55-41+.
What are the key properties of 1-[6-[1-[2-[(E)-[[1-amino-4-(1-methylpyrazol-4-yl)pyrrol-2-yl]-[3-[2-(4-chlorophenyl)propanoylamino]azetidin-1-yl]methylidene]amino]propan-2-yl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-chlorophenyl)methyl]-3-methylazetidine-3-carboxamide?
1-[6-[1-[2-[(E)-[[1-amino-4-(1-methylpyrazol-4-yl)pyrrol-2-yl]-[3-[2-(4-chlorophenyl)propanoylamino]azetidin-1-yl]methylidene]amino]propan-2-yl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-chlorophenyl)methyl]-3-methylazetidine-3-carboxamide has a molecular weight of 887.88 g/mol, XLogP of 5.70, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[1-[2-[(E)-[[1-amino-4-(1-methylpyrazol-4-yl)pyrrol-2-yl]-[3-[2-(4-chlorophenyl)propanoylamino]azetidin-1-yl]methylidene]amino]propan-2-yl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-chlorophenyl)methyl]-3-methylazetidine-3-carboxamide is sourced from PubChem (CID 145015034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).