5-ethynyl-6-fluoro-4-[(4S,7R,8R)-4,7,15-trifluoro-18-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-14-yl]naphthalen-2-amine

C34H33F4N7O — CID 176623518

IUPAC5-ethynyl-6-fluoro-4-[(4S,7R,8R)-4,7,15-trifluoro-18-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-14-yl]naphthalen-2-amine
SMILESC#Cc1c(F)ccc2cc(N)cc(-c3nc4c5c(nc(OC[C@@H]6CCCN6C)nc5c3F)N3C[C@@]5(F)CC[C@](F)(N5)[C@H]3CCC4)c12
InChIInChI=1S/C34H33F4N7O/c1-3-21-23(35)10-9-18-14-19(39)15-22(26(18)21)29-28(36)30-27-24(40-29)7-4-8-25-34(38)12-11-33(37,43-34)17-45(25)31(27)42-32(41-30)46-16-20-6-5-13-44(20)2/h1,9-10,14-15,20,25,43H,4-8,11-13,16-17,39H2,2H3/t20-,25+,33+,34-/m0/s1
InChIKeyIOKDYCCFSFFHQR-XXRLIFJOSA-N
MW631.68 g/mol
LogP5.40
Rot. Bonds4

About 5-ethynyl-6-fluoro-4-[(4S,7R,8R)-4,7,15-trifluoro-18-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-14-yl]naphthalen-2-amine

5-ethynyl-6-fluoro-4-[(4S,7R,8R)-4,7,15-trifluoro-18-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-14-yl]naphthalen-2-amine (PubChem CID 176623518) has the molecular formula C34H33F4N7O and a molecular weight of 631.68 g/mol. Its IUPAC name is 5-ethynyl-6-fluoro-4-[(4S,7R,8R)-4,7,15-trifluoro-18-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-14-yl]naphthalen-2-amine.

Molecular Properties

Compound Name5-ethynyl-6-fluoro-4-[(4S,7R,8R)-4,7,15-trifluoro-18-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-14-yl]naphthalen-2-amine
PubChem CID176623518
Molecular FormulaC34H33F4N7O
Molecular Weight631.68 g/mol
Exact Mass631.27
IUPAC Name5-ethynyl-6-fluoro-4-[(4S,7R,8R)-4,7,15-trifluoro-18-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-14-yl]naphthalen-2-amine
SMILESC#Cc1c(F)ccc2cc(N)cc(-c3nc4c5c(nc(OC[C@@H]6CCCN6C)nc5c3F)N3C[C@@]5(F)CC[C@](F)(N5)[C@H]3CCC4)c12
InChIInChI=1S/C34H33F4N7O/c1-3-21-23(35)10-9-18-14-19(39)15-22(26(18)21)29-28(36)30-27-24(40-29)7-4-8-25-34(38)12-11-33(37,43-34)17-45(25)31(27)42-32(41-30)46-16-20-6-5-13-44(20)2/h1,9-10,14-15,20,25,43H,4-8,11-13,16-17,39H2,2H3/t20-,25+,33+,34-/m0/s1
InChIKeyIOKDYCCFSFFHQR-XXRLIFJOSA-N
XLogP5.40
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.68
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-ethynyl-6-fluoro-4-[(4S,7R,8R)-4,7,15-trifluoro-18-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-14-yl]naphthalen-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-fluoro-6-hydroxy-8-[(4S,7R,8R)-4,7,15-trifluoro-18-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-14-yl]naphthalene-1-carbonitrile
CID 176623461
ethane;5-ethynyl-6-fluoro-4-[4,6,14-trifluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-13-yl]naphthalen-2-amine;1,1,1,3,3,3-hexafluoro-2-methoxy-2-(trifluoromethyl)propane
CID 176660988
5,6-difluoro-4-[(4S,7R,8R)-4,7,15-trifluoro-18-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-14-yl]naphthalen-2-ol
CID 176623554
4-[(4S,7S,8S,9S,10R)-4,14-difluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9,10-dimethyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-5-ethynyl-6-fluoronaphthalen-2-amine
CID 176661048
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 166535431
(3R)-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol
CID 170554090
5-ethynyl-6-fluoro-4-[(4S,7R,8R)-4,7,14-trifluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol
CID 176623540
1-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
CID 168987519
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 170793533
4-[[(4R,7S)-14-(3-amino-8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-21-yl]methyl]-5-methyl-1,3-dioxol-2-one
CID 176943608
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[3,2-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 168912360
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,2-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 168912383

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-6-fluoro-4-[(4S,7R,8R)-4,7,15-trifluoro-18-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-14-yl]naphthalen-2-amine?
The IUPAC name of 5-ethynyl-6-fluoro-4-[(4S,7R,8R)-4,7,15-trifluoro-18-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-14-yl]naphthalen-2-amine (CID 176623518) is 5-ethynyl-6-fluoro-4-[(4S,7R,8R)-4,7,15-trifluoro-18-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-14-yl]naphthalen-2-amine.
What is the SMILES notation for 5-ethynyl-6-fluoro-4-[(4S,7R,8R)-4,7,15-trifluoro-18-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-14-yl]naphthalen-2-amine?
The canonical SMILES for 5-ethynyl-6-fluoro-4-[(4S,7R,8R)-4,7,15-trifluoro-18-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-14-yl]naphthalen-2-amine is C#Cc1c(F)ccc2cc(N)cc(-c3nc4c5c(nc(OC[C@@H]6CCCN6C)nc5c3F)N3C[C@@]5(F)CC[C@](F)(N5)[C@H]3CCC4)c12.
What is the InChIKey of 5-ethynyl-6-fluoro-4-[(4S,7R,8R)-4,7,15-trifluoro-18-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-14-yl]naphthalen-2-amine?
The InChIKey is IOKDYCCFSFFHQR-XXRLIFJOSA-N. The full InChI is InChI=1S/C34H33F4N7O/c1-3-21-23(35)10-9-18-14-19(39)15-22(26(18)21)29-28(36)30-27-24(40-29)7-4-8-25-34(38)12-11-33(37,43-34)17-45(25)31(27)42-32(41-30)46-16-20-6-5-13-44(20)2/h1,9-10,14-15,20,25,43H,4-8,11-13,16-17,39H2,2H3/t20-,25+,33+,34-/m0/s1.
What are the key properties of 5-ethynyl-6-fluoro-4-[(4S,7R,8R)-4,7,15-trifluoro-18-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-14-yl]naphthalen-2-amine?
5-ethynyl-6-fluoro-4-[(4S,7R,8R)-4,7,15-trifluoro-18-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-14-yl]naphthalen-2-amine has a molecular weight of 631.68 g/mol, XLogP of 5.40, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-6-fluoro-4-[(4S,7R,8R)-4,7,15-trifluoro-18-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-14-yl]naphthalen-2-amine is sourced from PubChem (CID 176623518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).