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

C25H28ClN7O — CID 118696969

IUPACN-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-(1-propan-2-ylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
SMILESCC[C@H](NC(=O)C1CN(c2ncnn3cc(-c4cnn(C(C)C)c4)cc23)C1)c1ccc(Cl)cc1
InChIInChI=1S/C25H28ClN7O/c1-4-22(17-5-7-21(26)8-6-17)30-25(34)20-11-31(12-20)24-23-9-18(13-33(23)29-15-27-24)19-10-28-32(14-19)16(2)3/h5-10,13-16,20,22H,4,11-12H2,1-3H3,(H,30,34)/t22-/m0/s1
InChIKeyXDMDBMNDDLKBAA-QFIPXVFZSA-N
MW478.00 g/mol
LogP4.53
Rot. Bonds7

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

N-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-(1-propan-2-ylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide (PubChem CID 118696969) has the molecular formula C25H28ClN7O and a molecular weight of 478.00 g/mol. Its IUPAC name is N-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-(1-propan-2-ylpyrazol-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-propan-2-ylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
PubChem CID118696969
Molecular FormulaC25H28ClN7O
Molecular Weight478.00 g/mol
Exact Mass477.20
IUPAC NameN-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-(1-propan-2-ylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
SMILESCC[C@H](NC(=O)C1CN(c2ncnn3cc(-c4cnn(C(C)C)c4)cc23)C1)c1ccc(Cl)cc1
InChIInChI=1S/C25H28ClN7O/c1-4-22(17-5-7-21(26)8-6-17)30-25(34)20-11-31(12-20)24-23-9-18(13-33(23)29-15-27-24)19-10-28-32(14-19)16(2)3/h5-10,13-16,20,22H,4,11-12H2,1-3H3,(H,30,34)/t22-/m0/s1
InChIKeyXDMDBMNDDLKBAA-QFIPXVFZSA-N
XLogP4.53
TPSA80.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.00
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(6-Chloro-1-Methyl-1h-Indazol-3-Yl)-N-(Propan-2-Yl)-5h-Pyrrolo[2,3-B]pyrazine-7-Carboxamide
CID 71279939
1,3-Dimethyl-7-[4-(2-methyl-imidazo[4,5-c]pyridin-1-yl)-phenyl]-4,6-dihydro-1H-pyrazolo[3,4-b][1,4]diazepin-5-one
CID 10068655
6-(aminomethyl)-5-(2,4-dichlorophenyl)-N-(1,3-dimethyl-1H-pyrazol-5-yl)-7-methylimidazo[1,2-a]pyrimidine-2-carboxamide
CID 46899752
6-(aminomethyl)-5-(2,4-dichlorophenyl)-N-(1-ethyl-1H-pyrazol-5-yl)-7-methylimidazo(1,2-a)pyrimidine-2-carboxamide
CID 46899938
2-(4-chloro-2,6-difluorophenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone
CID 51003514
2-(4-chlorophenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone
CID 53319647
Pyrazolo[1,5-a]pyrimidine-3-carboxamide, 5-amino-N-[3-(2,5-dichlorophenyl)-1-methyl-1H-pyrazol-4-yl]-
CID 58063117
5-amino-N-[3-(5-chloro-2-methylphenyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 58063121
5-amino-N-[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 58063225
N-[3-(5-chloro-2-cyclopropylphenyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 66851323
N-[3-(2,5-dichlorophenyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 70496595
2-(6-chloro-1-methylindazol-3-yl)-N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxobutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 71288724

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-(1-propan-2-ylpyrazol-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-propan-2-ylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide (CID 118696969) is N-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-(1-propan-2-ylpyrazol-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-propan-2-ylpyrazol-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-propan-2-ylpyrazol-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(C)C)c4)cc23)C1)c1ccc(Cl)cc1.
What is the InChIKey of N-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-(1-propan-2-ylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
The InChIKey is XDMDBMNDDLKBAA-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H28ClN7O/c1-4-22(17-5-7-21(26)8-6-17)30-25(34)20-11-31(12-20)24-23-9-18(13-33(23)29-15-27-24)19-10-28-32(14-19)16(2)3/h5-10,13-16,20,22H,4,11-12H2,1-3H3,(H,30,34)/t22-/m0/s1.
What are the key properties of N-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-(1-propan-2-ylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
N-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-(1-propan-2-ylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide has a molecular weight of 478.00 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-(1-propan-2-ylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide is sourced from PubChem (CID 118696969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).