5-ethynyl-6-fluoro-4-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-amine

C37H37F3N6O — CID 169315232

IUPAC5-ethynyl-6-fluoro-4-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-amine
SMILESC#Cc1c(F)ccc2cc(N)cc(-c3cc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@@H]3[C@@H](C)C4)c12
InChIInChI=1S/C37H37F3N6O/c1-3-25-28(39)7-5-20-12-23(41)14-26(30(20)25)27-13-21-11-19(2)34-29-8-6-24(42-29)17-46(34)35-31(21)33(32(27)40)43-36(44-35)47-18-37-9-4-10-45(37)16-22(38)15-37/h1,5,7,12-14,19,22,24,29,34,42H,4,6,8-11,15-18,41H2,2H3/t19-,22+,24+,29-,34-,37-/m0/s1
InChIKeyWJJQOZRXCNFLAW-UBSSYIJTSA-N
MW638.74 g/mol
LogP5.75
Rot. Bonds4

About 5-ethynyl-6-fluoro-4-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-amine

5-ethynyl-6-fluoro-4-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-amine (PubChem CID 169315232) has the molecular formula C37H37F3N6O and a molecular weight of 638.74 g/mol. Its IUPAC name is 5-ethynyl-6-fluoro-4-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-amine.

Molecular Properties

Compound Name5-ethynyl-6-fluoro-4-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-amine
PubChem CID169315232
Molecular FormulaC37H37F3N6O
Molecular Weight638.74 g/mol
Exact Mass638.30
IUPAC Name5-ethynyl-6-fluoro-4-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-amine
SMILESC#Cc1c(F)ccc2cc(N)cc(-c3cc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@@H]3[C@@H](C)C4)c12
InChIInChI=1S/C37H37F3N6O/c1-3-25-28(39)7-5-20-12-23(41)14-26(30(20)25)27-13-21-11-19(2)34-29-8-6-24(42-29)17-46(34)35-31(21)33(32(27)40)43-36(44-35)47-18-37-9-4-10-45(37)16-22(38)15-37/h1,5,7,12-14,19,22,24,29,34,42H,4,6,8-11,15-18,41H2,2H3/t19-,22+,24+,29-,34-,37-/m0/s1
InChIKeyWJJQOZRXCNFLAW-UBSSYIJTSA-N
XLogP5.75
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.74
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-ethynyl-6-fluoro-4-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-6-fluoro-4-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-amine?
The IUPAC name of 5-ethynyl-6-fluoro-4-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-amine (CID 169315232) is 5-ethynyl-6-fluoro-4-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-amine.
What is the SMILES notation for 5-ethynyl-6-fluoro-4-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-amine?
The canonical SMILES for 5-ethynyl-6-fluoro-4-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-amine is C#Cc1c(F)ccc2cc(N)cc(-c3cc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@@H]3[C@@H](C)C4)c12.
What is the InChIKey of 5-ethynyl-6-fluoro-4-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-amine?
The InChIKey is WJJQOZRXCNFLAW-UBSSYIJTSA-N. The full InChI is InChI=1S/C37H37F3N6O/c1-3-25-28(39)7-5-20-12-23(41)14-26(30(20)25)27-13-21-11-19(2)34-29-8-6-24(42-29)17-46(34)35-31(21)33(32(27)40)43-36(44-35)47-18-37-9-4-10-45(37)16-22(38)15-37/h1,5,7,12-14,19,22,24,29,34,42H,4,6,8-11,15-18,41H2,2H3/t19-,22+,24+,29-,34-,37-/m0/s1.
What are the key properties of 5-ethynyl-6-fluoro-4-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-amine?
5-ethynyl-6-fluoro-4-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-amine has a molecular weight of 638.74 g/mol, XLogP of 5.75, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-6-fluoro-4-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-amine is sourced from PubChem (CID 169315232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).