(2R)-2-amino-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide;(2S)-2-amino-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide

C50H44Cl2N14O2 — CID 159844692

IUPAC(2R)-2-amino-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide;(2S)-2-amino-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide
SMILESCn1cc(-c2cc3c(-c4ccc(NC(=O)[C@@](C)(N)c5ccc(Cl)cc5)cc4)ncnn3c2)cn1.Cn1cc(-c2cc3c(-c4ccc(NC(=O)[C@](C)(N)c5ccc(Cl)cc5)cc4)ncnn3c2)cn1
InChIInChI=1S/2C25H22ClN7O/c2*1-25(27,19-5-7-20(26)8-6-19)24(34)31-21-9-3-16(4-10-21)23-22-11-17(14-33(22)30-15-28-23)18-12-29-32(2)13-18/h2*3-15H,27H2,1-2H3,(H,31,34)/t2*25-/m10/s1
InChIKeyNPDLGCDFIQKFFQ-XMVNQWBZSA-N
MW943.90 g/mol
LogP8.53
Rot. Bonds10

About (2R)-2-amino-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide;(2S)-2-amino-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide

(2R)-2-amino-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide;(2S)-2-amino-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide (PubChem CID 159844692) has the molecular formula C50H44Cl2N14O2 and a molecular weight of 943.90 g/mol. Its IUPAC name is (2R)-2-amino-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide;(2S)-2-amino-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide.

Molecular Properties

Compound Name(2R)-2-amino-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide;(2S)-2-amino-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide
PubChem CID159844692
Molecular FormulaC50H44Cl2N14O2
Molecular Weight943.90 g/mol
Exact Mass942.31
IUPAC Name(2R)-2-amino-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide;(2S)-2-amino-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide
SMILESCn1cc(-c2cc3c(-c4ccc(NC(=O)[C@@](C)(N)c5ccc(Cl)cc5)cc4)ncnn3c2)cn1.Cn1cc(-c2cc3c(-c4ccc(NC(=O)[C@](C)(N)c5ccc(Cl)cc5)cc4)ncnn3c2)cn1
InChIInChI=1S/2C25H22ClN7O/c2*1-25(27,19-5-7-20(26)8-6-19)24(34)31-21-9-3-16(4-10-21)23-22-11-17(14-33(22)30-15-28-23)18-12-29-32(2)13-18/h2*3-15H,27H2,1-2H3,(H,31,34)/t2*25-/m10/s1
InChIKeyNPDLGCDFIQKFFQ-XMVNQWBZSA-N
XLogP8.53
TPSA206.26 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500943.90
LogP ≤ 58.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze (2R)-2-amino-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide;(2S)-2-amino-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide;(2S)-2-amino-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide?
The IUPAC name of (2R)-2-amino-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide;(2S)-2-amino-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide (CID 159844692) is (2R)-2-amino-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide;(2S)-2-amino-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide.
What is the SMILES notation for (2R)-2-amino-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide;(2S)-2-amino-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide?
The canonical SMILES for (2R)-2-amino-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide;(2S)-2-amino-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide is Cn1cc(-c2cc3c(-c4ccc(NC(=O)[C@@](C)(N)c5ccc(Cl)cc5)cc4)ncnn3c2)cn1.Cn1cc(-c2cc3c(-c4ccc(NC(=O)[C@](C)(N)c5ccc(Cl)cc5)cc4)ncnn3c2)cn1.
What is the InChIKey of (2R)-2-amino-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide;(2S)-2-amino-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide?
The InChIKey is NPDLGCDFIQKFFQ-XMVNQWBZSA-N. The full InChI is InChI=1S/2C25H22ClN7O/c2*1-25(27,19-5-7-20(26)8-6-19)24(34)31-21-9-3-16(4-10-21)23-22-11-17(14-33(22)30-15-28-23)18-12-29-32(2)13-18/h2*3-15H,27H2,1-2H3,(H,31,34)/t2*25-/m10/s1.
What are the key properties of (2R)-2-amino-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide;(2S)-2-amino-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide?
(2R)-2-amino-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide;(2S)-2-amino-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide has a molecular weight of 943.90 g/mol, XLogP of 8.53, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide;(2S)-2-amino-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide is sourced from PubChem (CID 159844692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).