N-tert-butyl-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),6,12,14-pentaene-6-carboxamide

About N-tert-butyl-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),6,12,14-pentaene-6-carboxamide

N-tert-butyl-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),6,12,14-pentaene-6-carboxamide (PubChem CID 70321591) has the molecular formula C31H39FN8O and a molecular weight of 558.71 g/mol. Its IUPAC name is N-tert-butyl-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),6,12,14-pentaene-6-carboxamide.

Molecular Properties

Compound Name	N-tert-butyl-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),6,12,14-pentaene-6-carboxamide
PubChem CID	70321591
Molecular Formula	C31H39FN8O
Molecular Weight	558.71 g/mol
Exact Mass	558.32
IUPAC Name	N-tert-butyl-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),6,12,14-pentaene-6-carboxamide
SMILES	C=C(CNCCC1(c2nn[nH]n2)C2=C(C=C(C(=O)NC(C)(C)C)CC2)CCc2cc(F)ccc21)N1CCCC1C#N
InChI	InChI=1S/C31H39FN8O/c1-20(40-15-5-6-25(40)18-33)19-34-14-13-31(29-36-38-39-37-29)26-11-9-23(28(41)35-30(2,3)4)16-21(26)7-8-22-17-24(32)10-12-27(22)31/h10,12,16-17,25,34H,1,5-9,11,13-15,19H2,2-4H3,(H,35,41)(H,36,37,38,39)
InChIKey	LUFPBOVYVLDSSH-UHFFFAOYSA-N
XLogP	3.98
TPSA	122.62 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.71
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-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),6,12,14-pentaene-6-carboxamide?

The IUPAC name of N-tert-butyl-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),6,12,14-pentaene-6-carboxamide (CID 70321591) is N-tert-butyl-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),6,12,14-pentaene-6-carboxamide.

What is the SMILES notation for N-tert-butyl-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),6,12,14-pentaene-6-carboxamide?

The canonical SMILES for N-tert-butyl-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),6,12,14-pentaene-6-carboxamide is C=C(CNCCC1(c2nn[nH]n2)C2=C(C=C(C(=O)NC(C)(C)C)CC2)CCc2cc(F)ccc21)N1CCCC1C#N.

What is the InChIKey of N-tert-butyl-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),6,12,14-pentaene-6-carboxamide?

The InChIKey is LUFPBOVYVLDSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39FN8O/c1-20(40-15-5-6-25(40)18-33)19-34-14-13-31(29-36-38-39-37-29)26-11-9-23(28(41)35-30(2,3)4)16-21(26)7-8-22-17-24(32)10-12-27(22)31/h10,12,16-17,25,34H,1,5-9,11,13-15,19H2,2-4H3,(H,35,41)(H,36,37,38,39).

What are the key properties of N-tert-butyl-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),6,12,14-pentaene-6-carboxamide?

N-tert-butyl-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),6,12,14-pentaene-6-carboxamide has a molecular weight of 558.71 g/mol, XLogP of 3.98, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-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),6,12,14-pentaene-6-carboxamide is sourced from PubChem (CID 70321591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).