2-[1-(cyclopropanecarbonyl)-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

C20H17N7O — CID 140923830

IUPAC2-[1-(cyclopropanecarbonyl)-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILES[C-]#[N+]c1cnc2[nH]ccc2c1-c1cnn(C2(CC#N)CN(C(=O)C3CC3)C2)c1
InChIInChI=1S/C20H17N7O/c1-22-16-9-24-18-15(4-7-23-18)17(16)14-8-25-27(10-14)20(5-6-21)11-26(12-20)19(28)13-2-3-13/h4,7-10,13H,2-3,5,11-12H2,(H,23,24)
InChIKeyGNCDAFVPUFMSBH-UHFFFAOYSA-N
MW371.40 g/mol
LogP2.84
Rot. Bonds4

About 2-[1-(cyclopropanecarbonyl)-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

2-[1-(cyclopropanecarbonyl)-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 140923830) has the molecular formula C20H17N7O and a molecular weight of 371.40 g/mol. Its IUPAC name is 2-[1-(cyclopropanecarbonyl)-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(cyclopropanecarbonyl)-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
PubChem CID140923830
Molecular FormulaC20H17N7O
Molecular Weight371.40 g/mol
Exact Mass371.15
IUPAC Name2-[1-(cyclopropanecarbonyl)-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILES[C-]#[N+]c1cnc2[nH]ccc2c1-c1cnn(C2(CC#N)CN(C(=O)C3CC3)C2)c1
InChIInChI=1S/C20H17N7O/c1-22-16-9-24-18-15(4-7-23-18)17(16)14-8-25-27(10-14)20(5-6-21)11-26(12-20)19(28)13-2-3-13/h4,7-10,13H,2-3,5,11-12H2,(H,23,24)
InChIKeyGNCDAFVPUFMSBH-UHFFFAOYSA-N
XLogP2.84
TPSA94.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[1-butylsulfonyl-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 140923815
2-[1-cyclopropylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 129236908
propan-2-yl 4-[1-[3-(cyanomethyl)-1-methylsulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 138597572
2-[1-benzoyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2,2,2-trifluoroacetic acid
CID 66824299
2-[1-(3-methoxypropanoyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 177254063
2-[1-(benzenesulfonyl)-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-cyclopropylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;4-[1-[1-ethylsulfonyl-3-(fluoromethyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;2-[1-ethylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-propylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 161274720
1-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]ethanesulfinic acid
CID 155210813
2-[1-[1-(4-phenylbenzoyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 53380758
4-[1-[3-(cyanomethyl)-1-[1-[5-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
CID 58431430
4-[3-(cyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-propan-2-ylbenzamide
CID 71143541
2-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]sulfonylacetic acid
CID 129132375
2-[1-[1-(3,5-dichlorobenzoyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 53379963

Frequently Asked Questions

What is the IUPAC name of 2-[1-(cyclopropanecarbonyl)-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-(cyclopropanecarbonyl)-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 140923830) is 2-[1-(cyclopropanecarbonyl)-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-(cyclopropanecarbonyl)-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-(cyclopropanecarbonyl)-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is [C-]#[N+]c1cnc2[nH]ccc2c1-c1cnn(C2(CC#N)CN(C(=O)C3CC3)C2)c1.
What is the InChIKey of 2-[1-(cyclopropanecarbonyl)-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The InChIKey is GNCDAFVPUFMSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N7O/c1-22-16-9-24-18-15(4-7-23-18)17(16)14-8-25-27(10-14)20(5-6-21)11-26(12-20)19(28)13-2-3-13/h4,7-10,13H,2-3,5,11-12H2,(H,23,24).
What are the key properties of 2-[1-(cyclopropanecarbonyl)-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
2-[1-(cyclopropanecarbonyl)-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 371.40 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(cyclopropanecarbonyl)-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 140923830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).