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

C27H29FN8O — CID 70320700

IUPAC2-[2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]ethyl]-13-fluoro-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(N)=O)ccc21)N1CCCC1C#N
InChIInChI=1S/C27H29FN8O/c1-17(36-12-2-3-22(36)15-29)16-31-11-10-27(26-32-34-35-33-26)23-8-6-20(25(30)37)13-18(23)4-5-19-14-21(28)7-9-24(19)27/h6-9,13-14,22,31H,1-5,10-12,16H2,(H2,30,37)(H,32,33,34,35)
InChIKeyKLEPQSXGXWSSHP-UHFFFAOYSA-N
MW500.58 g/mol
LogP2.35
Rot. Bonds8

About 2-[2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]ethyl]-13-fluoro-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-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 70320700) has the molecular formula C27H29FN8O and a molecular weight of 500.58 g/mol. Its IUPAC name is 2-[2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]ethyl]-13-fluoro-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-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide
PubChem CID70320700
Molecular FormulaC27H29FN8O
Molecular Weight500.58 g/mol
Exact Mass500.24
IUPAC Name2-[2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]ethyl]-13-fluoro-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(N)=O)ccc21)N1CCCC1C#N
InChIInChI=1S/C27H29FN8O/c1-17(36-12-2-3-22(36)15-29)16-31-11-10-27(26-32-34-35-33-26)23-8-6-20(25(30)37)13-18(23)4-5-19-14-21(28)7-9-24(19)27/h6-9,13-14,22,31H,1-5,10-12,16H2,(H2,30,37)(H,32,33,34,35)
InChIKeyKLEPQSXGXWSSHP-UHFFFAOYSA-N
XLogP2.35
TPSA136.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.58
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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-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-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide (CID 70320700) is 2-[2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]ethyl]-13-fluoro-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-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-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(N)=O)ccc21)N1CCCC1C#N.
What is the InChIKey of 2-[2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]ethyl]-13-fluoro-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 KLEPQSXGXWSSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN8O/c1-17(36-12-2-3-22(36)15-29)16-31-11-10-27(26-32-34-35-33-26)23-8-6-20(25(30)37)13-18(23)4-5-19-14-21(28)7-9-24(19)27/h6-9,13-14,22,31H,1-5,10-12,16H2,(H2,30,37)(H,32,33,34,35).
What are the key properties of 2-[2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]ethyl]-13-fluoro-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-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 500.58 g/mol, XLogP of 2.35, 8 rotatable bonds, 3 hydrogen bond donors, and 7 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-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 70320700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).