(4R,7S,8S,9S)-13-[5-amino-3-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-14-fluoro-4,9,16-trimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-17-carboxamide

About (4R,7S,8S,9S)-13-[5-amino-3-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-14-fluoro-4,9,16-trimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-17-carboxamide

(4R,7S,8S,9S)-13-[5-amino-3-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-14-fluoro-4,9,16-trimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-17-carboxamide (PubChem CID 178163562) has the molecular formula C27H27F5N6O2 and a molecular weight of 562.54 g/mol. Its IUPAC name is (4R,7S,8S,9S)-13-[5-amino-3-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-14-fluoro-4,9,16-trimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-17-carboxamide.

Molecular Properties

Compound Name	(4R,7S,8S,9S)-13-[5-amino-3-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-14-fluoro-4,9,16-trimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-17-carboxamide
PubChem CID	178163562
Molecular Formula	C27H27F5N6O2
Molecular Weight	562.54 g/mol
Exact Mass	562.21
IUPAC Name	(4R,7S,8S,9S)-13-[5-amino-3-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-14-fluoro-4,9,16-trimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-17-carboxamide
SMILES	Cc1c(C(N)=O)nc2c3c(nc(-c4cc(N)cc(F)c4CC(F)(F)F)c(F)c13)O[C@@H](C)[C@@H]1[C@@H]3CC[C@](C)(CN21)N3
InChI	InChI=1S/C27H27F5N6O2/c1-10-17-18-24(35-20(10)23(34)39)38-9-26(3)5-4-16(37-26)22(38)11(2)40-25(18)36-21(19(17)29)13-6-12(33)7-15(28)14(13)8-27(30,31)32/h6-7,11,16,22,37H,4-5,8-9,33H2,1-3H3,(H2,34,39)/t11-,16-,22+,26+/m0/s1
InChIKey	SPNYYUPPBLBOTL-DBZLAOTCSA-N
XLogP	4.15
TPSA	119.39 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	3
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.54
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (4R,7S,8S,9S)-13-[5-amino-3-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-14-fluoro-4,9,16-trimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-17-carboxamide?

The IUPAC name of (4R,7S,8S,9S)-13-[5-amino-3-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-14-fluoro-4,9,16-trimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-17-carboxamide (CID 178163562) is (4R,7S,8S,9S)-13-[5-amino-3-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-14-fluoro-4,9,16-trimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-17-carboxamide.

What is the SMILES notation for (4R,7S,8S,9S)-13-[5-amino-3-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-14-fluoro-4,9,16-trimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-17-carboxamide?

The canonical SMILES for (4R,7S,8S,9S)-13-[5-amino-3-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-14-fluoro-4,9,16-trimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-17-carboxamide is Cc1c(C(N)=O)nc2c3c(nc(-c4cc(N)cc(F)c4CC(F)(F)F)c(F)c13)O[C@@H](C)[C@@H]1[C@@H]3CC[C@](C)(CN21)N3.

What is the InChIKey of (4R,7S,8S,9S)-13-[5-amino-3-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-14-fluoro-4,9,16-trimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-17-carboxamide?

The InChIKey is SPNYYUPPBLBOTL-DBZLAOTCSA-N. The full InChI is InChI=1S/C27H27F5N6O2/c1-10-17-18-24(35-20(10)23(34)39)38-9-26(3)5-4-16(37-26)22(38)11(2)40-25(18)36-21(19(17)29)13-6-12(33)7-15(28)14(13)8-27(30,31)32/h6-7,11,16,22,37H,4-5,8-9,33H2,1-3H3,(H2,34,39)/t11-,16-,22+,26+/m0/s1.

What are the key properties of (4R,7S,8S,9S)-13-[5-amino-3-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-14-fluoro-4,9,16-trimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-17-carboxamide?

(4R,7S,8S,9S)-13-[5-amino-3-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-14-fluoro-4,9,16-trimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-17-carboxamide has a molecular weight of 562.54 g/mol, XLogP of 4.15, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S,8S,9S)-13-[5-amino-3-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-14-fluoro-4,9,16-trimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-17-carboxamide is sourced from PubChem (CID 178163562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).