N-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-[1-[(2R,3S)-3-hydroxybutan-2-yl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide

C26H30ClN7O2 — CID 118697044

IUPACN-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-[1-[(2R,3S)-3-hydroxybutan-2-yl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
SMILESCC[C@H](NC(=O)C1CN(c2ncnn3cc(-c4cnn([C@H](C)[C@H](C)O)c4)cc23)C1)c1ccc(Cl)cc1
InChIInChI=1S/C26H30ClN7O2/c1-4-23(18-5-7-22(27)8-6-18)31-26(36)21-11-32(12-21)25-24-9-19(13-34(24)30-15-28-25)20-10-29-33(14-20)16(2)17(3)35/h5-10,13-17,21,23,35H,4,11-12H2,1-3H3,(H,31,36)/t16-,17+,23+/m1/s1
InChIKeyYECAGHZJRWHDBN-DGGJZMOXSA-N
MW508.03 g/mol
LogP3.89
Rot. Bonds8

About N-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-[1-[(2R,3S)-3-hydroxybutan-2-yl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide

N-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-[1-[(2R,3S)-3-hydroxybutan-2-yl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide (PubChem CID 118697044) has the molecular formula C26H30ClN7O2 and a molecular weight of 508.03 g/mol. Its IUPAC name is N-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-[1-[(2R,3S)-3-hydroxybutan-2-yl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-[1-[(2R,3S)-3-hydroxybutan-2-yl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
PubChem CID118697044
Molecular FormulaC26H30ClN7O2
Molecular Weight508.03 g/mol
Exact Mass507.21
IUPAC NameN-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-[1-[(2R,3S)-3-hydroxybutan-2-yl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
SMILESCC[C@H](NC(=O)C1CN(c2ncnn3cc(-c4cnn([C@H](C)[C@H](C)O)c4)cc23)C1)c1ccc(Cl)cc1
InChIInChI=1S/C26H30ClN7O2/c1-4-23(18-5-7-22(27)8-6-18)31-26(36)21-11-32(12-21)25-24-9-19(13-34(24)30-15-28-25)20-10-29-33(14-20)16(2)17(3)35/h5-10,13-17,21,23,35H,4,11-12H2,1-3H3,(H,31,36)/t16-,17+,23+/m1/s1
InChIKeyYECAGHZJRWHDBN-DGGJZMOXSA-N
XLogP3.89
TPSA100.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.03
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-[1-[(2R,3S)-3-hydroxybutan-2-yl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
The IUPAC name of N-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-[1-[(2R,3S)-3-hydroxybutan-2-yl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide (CID 118697044) is N-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-[1-[(2R,3S)-3-hydroxybutan-2-yl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-[1-[(2R,3S)-3-hydroxybutan-2-yl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
The canonical SMILES for N-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-[1-[(2R,3S)-3-hydroxybutan-2-yl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide is CC[C@H](NC(=O)C1CN(c2ncnn3cc(-c4cnn([C@H](C)[C@H](C)O)c4)cc23)C1)c1ccc(Cl)cc1.
What is the InChIKey of N-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-[1-[(2R,3S)-3-hydroxybutan-2-yl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
The InChIKey is YECAGHZJRWHDBN-DGGJZMOXSA-N. The full InChI is InChI=1S/C26H30ClN7O2/c1-4-23(18-5-7-22(27)8-6-18)31-26(36)21-11-32(12-21)25-24-9-19(13-34(24)30-15-28-25)20-10-29-33(14-20)16(2)17(3)35/h5-10,13-17,21,23,35H,4,11-12H2,1-3H3,(H,31,36)/t16-,17+,23+/m1/s1.
What are the key properties of N-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-[1-[(2R,3S)-3-hydroxybutan-2-yl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
N-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-[1-[(2R,3S)-3-hydroxybutan-2-yl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide has a molecular weight of 508.03 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-[1-[(2R,3S)-3-hydroxybutan-2-yl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide is sourced from PubChem (CID 118697044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).