2-[2-[2-[(3S)-5-cyano-2,3-dimethylpyrrolidin-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

C29H33FN8O — CID 70318344

IUPAC2-[2-[2-[(3S)-5-cyano-2,3-dimethylpyrrolidin-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)N1C(C#N)C[C@H](C)C1C
InChIInChI=1S/C29H33FN8O/c1-17-12-24(15-31)38(19(17)3)18(2)16-33-11-10-29(28-34-36-37-35-28)25-8-6-22(27(32)39)13-20(25)4-5-21-14-23(30)7-9-26(21)29/h6-9,13-14,17,19,24,33H,2,4-5,10-12,16H2,1,3H3,(H2,32,39)(H,34,35,36,37)/t17-,19?,24?,29?/m0/s1
InChIKeyCFUDSVONWADFQN-BQOLYROSSA-N
MW528.64 g/mol
LogP2.99
Rot. Bonds8

About 2-[2-[2-[(3S)-5-cyano-2,3-dimethylpyrrolidin-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-[(3S)-5-cyano-2,3-dimethylpyrrolidin-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 70318344) has the molecular formula C29H33FN8O and a molecular weight of 528.64 g/mol. Its IUPAC name is 2-[2-[2-[(3S)-5-cyano-2,3-dimethylpyrrolidin-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-[(3S)-5-cyano-2,3-dimethylpyrrolidin-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 CID70318344
Molecular FormulaC29H33FN8O
Molecular Weight528.64 g/mol
Exact Mass528.28
IUPAC Name2-[2-[2-[(3S)-5-cyano-2,3-dimethylpyrrolidin-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)N1C(C#N)C[C@H](C)C1C
InChIInChI=1S/C29H33FN8O/c1-17-12-24(15-31)38(19(17)3)18(2)16-33-11-10-29(28-34-36-37-35-28)25-8-6-22(27(32)39)13-20(25)4-5-21-14-23(30)7-9-26(21)29/h6-9,13-14,17,19,24,33H,2,4-5,10-12,16H2,1,3H3,(H2,32,39)(H,34,35,36,37)/t17-,19?,24?,29?/m0/s1
InChIKeyCFUDSVONWADFQN-BQOLYROSSA-N
XLogP2.99
TPSA136.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.64
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[2-[2-[(3S)-5-cyano-2,3-dimethylpyrrolidin-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(3S)-5-cyano-2,3-dimethylpyrrolidin-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-[(3S)-5-cyano-2,3-dimethylpyrrolidin-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 70318344) is 2-[2-[2-[(3S)-5-cyano-2,3-dimethylpyrrolidin-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-[(3S)-5-cyano-2,3-dimethylpyrrolidin-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-[(3S)-5-cyano-2,3-dimethylpyrrolidin-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)N1C(C#N)C[C@H](C)C1C.
What is the InChIKey of 2-[2-[2-[(3S)-5-cyano-2,3-dimethylpyrrolidin-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 CFUDSVONWADFQN-BQOLYROSSA-N. The full InChI is InChI=1S/C29H33FN8O/c1-17-12-24(15-31)38(19(17)3)18(2)16-33-11-10-29(28-34-36-37-35-28)25-8-6-22(27(32)39)13-20(25)4-5-21-14-23(30)7-9-26(21)29/h6-9,13-14,17,19,24,33H,2,4-5,10-12,16H2,1,3H3,(H2,32,39)(H,34,35,36,37)/t17-,19?,24?,29?/m0/s1.
What are the key properties of 2-[2-[2-[(3S)-5-cyano-2,3-dimethylpyrrolidin-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-[(3S)-5-cyano-2,3-dimethylpyrrolidin-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 528.64 g/mol, XLogP of 2.99, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[(3S)-5-cyano-2,3-dimethylpyrrolidin-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 70318344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).