1-[6-[3-[[(1S,2R)-1-(4-fluorophenyl)-2-bicyclo[1.1.0]butanyl]amino]propyl]-3-oxo-4-(4-pyrimidin-2-ylphenyl)pyrazin-2-yl]azetidine-3-carboxamide

C31H30FN7O2 — CID 163667528

IUPAC1-[6-[3-[[(1S,2R)-1-(4-fluorophenyl)-2-bicyclo[1.1.0]butanyl]amino]propyl]-3-oxo-4-(4-pyrimidin-2-ylphenyl)pyrazin-2-yl]azetidine-3-carboxamide
SMILESNC(=O)C1CN(c2nc(CCCN[C@@H]3C4C[C@@]43c3ccc(F)cc3)cn(-c3ccc(-c4ncccn4)cc3)c2=O)C1
InChIInChI=1S/C31H30FN7O2/c32-22-8-6-21(7-9-22)31-15-25(31)26(31)34-12-1-3-23-18-39(30(41)29(37-23)38-16-20(17-38)27(33)40)24-10-4-19(5-11-24)28-35-13-2-14-36-28/h2,4-11,13-14,18,20,25-26,34H,1,3,12,15-17H2,(H2,33,40)/t25?,26-,31-/m1/s1
InChIKeyIZTTVAOMBHVMBU-DHFHCQHKSA-N
MW551.63 g/mol
LogP2.61
Rot. Bonds10

About 1-[6-[3-[[(1S,2R)-1-(4-fluorophenyl)-2-bicyclo[1.1.0]butanyl]amino]propyl]-3-oxo-4-(4-pyrimidin-2-ylphenyl)pyrazin-2-yl]azetidine-3-carboxamide

1-[6-[3-[[(1S,2R)-1-(4-fluorophenyl)-2-bicyclo[1.1.0]butanyl]amino]propyl]-3-oxo-4-(4-pyrimidin-2-ylphenyl)pyrazin-2-yl]azetidine-3-carboxamide (PubChem CID 163667528) has the molecular formula C31H30FN7O2 and a molecular weight of 551.63 g/mol. Its IUPAC name is 1-[6-[3-[[(1S,2R)-1-(4-fluorophenyl)-2-bicyclo[1.1.0]butanyl]amino]propyl]-3-oxo-4-(4-pyrimidin-2-ylphenyl)pyrazin-2-yl]azetidine-3-carboxamide.

Molecular Properties

Compound Name1-[6-[3-[[(1S,2R)-1-(4-fluorophenyl)-2-bicyclo[1.1.0]butanyl]amino]propyl]-3-oxo-4-(4-pyrimidin-2-ylphenyl)pyrazin-2-yl]azetidine-3-carboxamide
PubChem CID163667528
Molecular FormulaC31H30FN7O2
Molecular Weight551.63 g/mol
Exact Mass551.24
IUPAC Name1-[6-[3-[[(1S,2R)-1-(4-fluorophenyl)-2-bicyclo[1.1.0]butanyl]amino]propyl]-3-oxo-4-(4-pyrimidin-2-ylphenyl)pyrazin-2-yl]azetidine-3-carboxamide
SMILESNC(=O)C1CN(c2nc(CCCN[C@@H]3C4C[C@@]43c3ccc(F)cc3)cn(-c3ccc(-c4ncccn4)cc3)c2=O)C1
InChIInChI=1S/C31H30FN7O2/c32-22-8-6-21(7-9-22)31-15-25(31)26(31)34-12-1-3-23-18-39(30(41)29(37-23)38-16-20(17-38)27(33)40)24-10-4-19(5-11-24)28-35-13-2-14-36-28/h2,4-11,13-14,18,20,25-26,34H,1,3,12,15-17H2,(H2,33,40)/t25?,26-,31-/m1/s1
InChIKeyIZTTVAOMBHVMBU-DHFHCQHKSA-N
XLogP2.61
TPSA119.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.63
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[6-[3-[[(1S,2R)-1-(4-fluorophenyl)-2-bicyclo[1.1.0]butanyl]amino]propyl]-3-oxo-4-(4-pyrimidin-2-ylphenyl)pyrazin-2-yl]azetidine-3-carboxamide with MolForge

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Related Compounds

4-[6-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-oxo-4-(4-pyrimidin-2-ylphenyl)pyrazin-2-yl]piperazine-1-carboxamide;1-[3-oxo-6-(3-oxopropyl)-4-(4-pyrimidin-2-ylphenyl)pyrazin-2-yl]piperidine-4-carboxamide;trans-(1R,2S)-2-(4-fluorophenyl)cyclopropan-1-amine
CID 158957907
4-[6-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-oxo-4-(4-pyridazin-3-ylphenyl)pyrazin-2-yl]piperazine-1-carboxylic acid
CID 146242998
1-(4-fluorophenyl)-5-(3-hydroxypropyl)-3-(4-methylpiperazin-1-yl)pyrazin-2-one
CID 146251830
tert-butyl 4-[6-(3-aminopropyl)-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate
CID 146251848
5-(3-hydroxypropyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-(4-pyrimidin-2-ylphenyl)pyrazin-2-one;methane;3-[6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxo-4-(4-pyrimidin-2-ylphenyl)pyrazin-2-yl]propanal
CID 158664115
ethyl 3-[4-(4-fluorophenyl)-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanoate
CID 146242982
3-[4-(4-fluorophenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanal
CID 146243049
[(2R)-2-(4-fluorophenyl)cyclopropyl]methylidene-[3-[6-(4-methylpiperazin-1-yl)-5-oxo-4-[4-(triazol-1-yl)phenyl]pyrazin-2-yl]propyl]azanium
CID 153362988
2-[1,4-bis(4-fluorophenyl)imidazol-2-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 71599769
tert-butyl 4-[3-oxo-6-(3-oxopropyl)-4-(4-pyridazin-3-ylphenyl)pyrazin-2-yl]piperazine-1-carboxylate
CID 146252114
(3R)-1-(4-fluorophenyl)-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 7228556
1-[3-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
CID 111100645

Frequently Asked Questions

What is the IUPAC name of 1-[6-[3-[[(1S,2R)-1-(4-fluorophenyl)-2-bicyclo[1.1.0]butanyl]amino]propyl]-3-oxo-4-(4-pyrimidin-2-ylphenyl)pyrazin-2-yl]azetidine-3-carboxamide?
The IUPAC name of 1-[6-[3-[[(1S,2R)-1-(4-fluorophenyl)-2-bicyclo[1.1.0]butanyl]amino]propyl]-3-oxo-4-(4-pyrimidin-2-ylphenyl)pyrazin-2-yl]azetidine-3-carboxamide (CID 163667528) is 1-[6-[3-[[(1S,2R)-1-(4-fluorophenyl)-2-bicyclo[1.1.0]butanyl]amino]propyl]-3-oxo-4-(4-pyrimidin-2-ylphenyl)pyrazin-2-yl]azetidine-3-carboxamide.
What is the SMILES notation for 1-[6-[3-[[(1S,2R)-1-(4-fluorophenyl)-2-bicyclo[1.1.0]butanyl]amino]propyl]-3-oxo-4-(4-pyrimidin-2-ylphenyl)pyrazin-2-yl]azetidine-3-carboxamide?
The canonical SMILES for 1-[6-[3-[[(1S,2R)-1-(4-fluorophenyl)-2-bicyclo[1.1.0]butanyl]amino]propyl]-3-oxo-4-(4-pyrimidin-2-ylphenyl)pyrazin-2-yl]azetidine-3-carboxamide is NC(=O)C1CN(c2nc(CCCN[C@@H]3C4C[C@@]43c3ccc(F)cc3)cn(-c3ccc(-c4ncccn4)cc3)c2=O)C1.
What is the InChIKey of 1-[6-[3-[[(1S,2R)-1-(4-fluorophenyl)-2-bicyclo[1.1.0]butanyl]amino]propyl]-3-oxo-4-(4-pyrimidin-2-ylphenyl)pyrazin-2-yl]azetidine-3-carboxamide?
The InChIKey is IZTTVAOMBHVMBU-DHFHCQHKSA-N. The full InChI is InChI=1S/C31H30FN7O2/c32-22-8-6-21(7-9-22)31-15-25(31)26(31)34-12-1-3-23-18-39(30(41)29(37-23)38-16-20(17-38)27(33)40)24-10-4-19(5-11-24)28-35-13-2-14-36-28/h2,4-11,13-14,18,20,25-26,34H,1,3,12,15-17H2,(H2,33,40)/t25?,26-,31-/m1/s1.
What are the key properties of 1-[6-[3-[[(1S,2R)-1-(4-fluorophenyl)-2-bicyclo[1.1.0]butanyl]amino]propyl]-3-oxo-4-(4-pyrimidin-2-ylphenyl)pyrazin-2-yl]azetidine-3-carboxamide?
1-[6-[3-[[(1S,2R)-1-(4-fluorophenyl)-2-bicyclo[1.1.0]butanyl]amino]propyl]-3-oxo-4-(4-pyrimidin-2-ylphenyl)pyrazin-2-yl]azetidine-3-carboxamide has a molecular weight of 551.63 g/mol, XLogP of 2.61, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[3-[[(1S,2R)-1-(4-fluorophenyl)-2-bicyclo[1.1.0]butanyl]amino]propyl]-3-oxo-4-(4-pyrimidin-2-ylphenyl)pyrazin-2-yl]azetidine-3-carboxamide is sourced from PubChem (CID 163667528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).