2-[2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]ethyl]-13-fluoro-N-(2-hydroxy-2-methylpropyl)-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide

C31H37FN8O2 — CID 70318702

IUPAC2-[2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]ethyl]-13-fluoro-N-(2-hydroxy-2-methylpropyl)-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide
SMILESC=C(CNCCC1(c2nn[nH]n2)c2ccc(F)cc2CCc2cc(C(=O)NCC(C)(C)O)ccc21)N1CCCC1C#N
InChIInChI=1S/C31H37FN8O2/c1-20(40-14-4-5-25(40)17-33)18-34-13-12-31(29-36-38-39-37-29)26-10-8-23(28(41)35-19-30(2,3)42)15-21(26)6-7-22-16-24(32)9-11-27(22)31/h8-11,15-16,25,34,42H,1,4-7,12-14,18-19H2,2-3H3,(H,35,41)(H,36,37,38,39)
InChIKeyMESHQLZKYWEZOR-UHFFFAOYSA-N
MW572.69 g/mol
LogP2.75
Rot. Bonds10

About 2-[2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]ethyl]-13-fluoro-N-(2-hydroxy-2-methylpropyl)-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide

2-[2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]ethyl]-13-fluoro-N-(2-hydroxy-2-methylpropyl)-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide (PubChem CID 70318702) has the molecular formula C31H37FN8O2 and a molecular weight of 572.69 g/mol. Its IUPAC name is 2-[2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]ethyl]-13-fluoro-N-(2-hydroxy-2-methylpropyl)-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide.

Molecular Properties

Compound Name2-[2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]ethyl]-13-fluoro-N-(2-hydroxy-2-methylpropyl)-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide
PubChem CID70318702
Molecular FormulaC31H37FN8O2
Molecular Weight572.69 g/mol
Exact Mass572.30
IUPAC Name2-[2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]ethyl]-13-fluoro-N-(2-hydroxy-2-methylpropyl)-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide
SMILESC=C(CNCCC1(c2nn[nH]n2)c2ccc(F)cc2CCc2cc(C(=O)NCC(C)(C)O)ccc21)N1CCCC1C#N
InChIInChI=1S/C31H37FN8O2/c1-20(40-14-4-5-25(40)17-33)18-34-13-12-31(29-36-38-39-37-29)26-10-8-23(28(41)35-19-30(2,3)42)15-21(26)6-7-22-16-24(32)9-11-27(22)31/h8-11,15-16,25,34,42H,1,4-7,12-14,18-19H2,2-3H3,(H,35,41)(H,36,37,38,39)
InChIKeyMESHQLZKYWEZOR-UHFFFAOYSA-N
XLogP2.75
TPSA142.85 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.69
LogP ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]ethyl]-13-fluoro-N-(2-hydroxy-2-methylpropyl)-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]ethyl]-13-fluoro-N-(2-hydroxy-2-methylpropyl)-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide?
The IUPAC name of 2-[2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]ethyl]-13-fluoro-N-(2-hydroxy-2-methylpropyl)-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide (CID 70318702) is 2-[2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]ethyl]-13-fluoro-N-(2-hydroxy-2-methylpropyl)-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide.
What is the SMILES notation for 2-[2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]ethyl]-13-fluoro-N-(2-hydroxy-2-methylpropyl)-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide?
The canonical SMILES for 2-[2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]ethyl]-13-fluoro-N-(2-hydroxy-2-methylpropyl)-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide is C=C(CNCCC1(c2nn[nH]n2)c2ccc(F)cc2CCc2cc(C(=O)NCC(C)(C)O)ccc21)N1CCCC1C#N.
What is the InChIKey of 2-[2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]ethyl]-13-fluoro-N-(2-hydroxy-2-methylpropyl)-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide?
The InChIKey is MESHQLZKYWEZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN8O2/c1-20(40-14-4-5-25(40)17-33)18-34-13-12-31(29-36-38-39-37-29)26-10-8-23(28(41)35-19-30(2,3)42)15-21(26)6-7-22-16-24(32)9-11-27(22)31/h8-11,15-16,25,34,42H,1,4-7,12-14,18-19H2,2-3H3,(H,35,41)(H,36,37,38,39).
What are the key properties of 2-[2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]ethyl]-13-fluoro-N-(2-hydroxy-2-methylpropyl)-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide?
2-[2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]ethyl]-13-fluoro-N-(2-hydroxy-2-methylpropyl)-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide has a molecular weight of 572.69 g/mol, XLogP of 2.75, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]ethyl]-13-fluoro-N-(2-hydroxy-2-methylpropyl)-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide is sourced from PubChem (CID 70318702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).