(2S)-N-[2-(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)ethyl]-3-[(2S,3R)-3-(1-cyclopropylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azatricyclo[3.1.1.01,5]heptane-2-carboxamide

C35H38F3N5O4 — CID 167522686

IUPAC(2S)-N-[2-(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)ethyl]-3-[(2S,3R)-3-(1-cyclopropylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azatricyclo[3.1.1.01,5]heptane-2-carboxamide
SMILESC[C@@H](OC1(C2CC2)CC1)[C@H](NC(=O)C(F)(F)F)C(=O)N1CC23CC2([C@H]1C(=O)NCCC1(C#N)Cc2cccc4cncc1c24)C3(C)C
InChIInChI=1S/C35H38F3N5O4/c1-19(47-32(9-10-32)22-7-8-22)25(42-29(46)35(36,37)38)28(45)43-18-33-16-34(33,30(33,2)3)26(43)27(44)41-12-11-31(17-39)13-20-5-4-6-21-14-40-15-23(31)24(20)21/h4-6,14-15,19,22,25-26H,7-13,16,18H2,1-3H3,(H,41,44)(H,42,46)/t19-,25+,26-,31?,33?,34?/m1/s1
InChIKeyBUCJJMNPUHROJG-MYCNTXHRSA-N
MW649.71 g/mol
LogP4.08
Rot. Bonds10

About (2S)-N-[2-(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)ethyl]-3-[(2S,3R)-3-(1-cyclopropylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azatricyclo[3.1.1.01,5]heptane-2-carboxamide

(2S)-N-[2-(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)ethyl]-3-[(2S,3R)-3-(1-cyclopropylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azatricyclo[3.1.1.01,5]heptane-2-carboxamide (PubChem CID 167522686) has the molecular formula C35H38F3N5O4 and a molecular weight of 649.71 g/mol. Its IUPAC name is (2S)-N-[2-(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)ethyl]-3-[(2S,3R)-3-(1-cyclopropylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azatricyclo[3.1.1.01,5]heptane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[2-(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)ethyl]-3-[(2S,3R)-3-(1-cyclopropylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azatricyclo[3.1.1.01,5]heptane-2-carboxamide
PubChem CID167522686
Molecular FormulaC35H38F3N5O4
Molecular Weight649.71 g/mol
Exact Mass649.29
IUPAC Name(2S)-N-[2-(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)ethyl]-3-[(2S,3R)-3-(1-cyclopropylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azatricyclo[3.1.1.01,5]heptane-2-carboxamide
SMILESC[C@@H](OC1(C2CC2)CC1)[C@H](NC(=O)C(F)(F)F)C(=O)N1CC23CC2([C@H]1C(=O)NCCC1(C#N)Cc2cccc4cncc1c24)C3(C)C
InChIInChI=1S/C35H38F3N5O4/c1-19(47-32(9-10-32)22-7-8-22)25(42-29(46)35(36,37)38)28(45)43-18-33-16-34(33,30(33,2)3)26(43)27(44)41-12-11-31(17-39)13-20-5-4-6-21-14-40-15-23(31)24(20)21/h4-6,14-15,19,22,25-26H,7-13,16,18H2,1-3H3,(H,41,44)(H,42,46)/t19-,25+,26-,31?,33?,34?/m1/s1
InChIKeyBUCJJMNPUHROJG-MYCNTXHRSA-N
XLogP4.08
TPSA124.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.71
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[2-(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)ethyl]-3-[(2S,3R)-3-(1-cyclopropylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azatricyclo[3.1.1.01,5]heptane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)ethyl]-3-[(2S,3R)-3-(1-cyclopropylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azatricyclo[3.1.1.01,5]heptane-2-carboxamide?
The IUPAC name of (2S)-N-[2-(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)ethyl]-3-[(2S,3R)-3-(1-cyclopropylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azatricyclo[3.1.1.01,5]heptane-2-carboxamide (CID 167522686) is (2S)-N-[2-(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)ethyl]-3-[(2S,3R)-3-(1-cyclopropylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azatricyclo[3.1.1.01,5]heptane-2-carboxamide.
What is the SMILES notation for (2S)-N-[2-(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)ethyl]-3-[(2S,3R)-3-(1-cyclopropylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azatricyclo[3.1.1.01,5]heptane-2-carboxamide?
The canonical SMILES for (2S)-N-[2-(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)ethyl]-3-[(2S,3R)-3-(1-cyclopropylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azatricyclo[3.1.1.01,5]heptane-2-carboxamide is C[C@@H](OC1(C2CC2)CC1)[C@H](NC(=O)C(F)(F)F)C(=O)N1CC23CC2([C@H]1C(=O)NCCC1(C#N)Cc2cccc4cncc1c24)C3(C)C.
What is the InChIKey of (2S)-N-[2-(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)ethyl]-3-[(2S,3R)-3-(1-cyclopropylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azatricyclo[3.1.1.01,5]heptane-2-carboxamide?
The InChIKey is BUCJJMNPUHROJG-MYCNTXHRSA-N. The full InChI is InChI=1S/C35H38F3N5O4/c1-19(47-32(9-10-32)22-7-8-22)25(42-29(46)35(36,37)38)28(45)43-18-33-16-34(33,30(33,2)3)26(43)27(44)41-12-11-31(17-39)13-20-5-4-6-21-14-40-15-23(31)24(20)21/h4-6,14-15,19,22,25-26H,7-13,16,18H2,1-3H3,(H,41,44)(H,42,46)/t19-,25+,26-,31?,33?,34?/m1/s1.
What are the key properties of (2S)-N-[2-(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)ethyl]-3-[(2S,3R)-3-(1-cyclopropylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azatricyclo[3.1.1.01,5]heptane-2-carboxamide?
(2S)-N-[2-(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)ethyl]-3-[(2S,3R)-3-(1-cyclopropylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azatricyclo[3.1.1.01,5]heptane-2-carboxamide has a molecular weight of 649.71 g/mol, XLogP of 4.08, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)ethyl]-3-[(2S,3R)-3-(1-cyclopropylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azatricyclo[3.1.1.01,5]heptane-2-carboxamide is sourced from PubChem (CID 167522686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).