(3S)-2-tert-butyl-N'-(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)-3-[(1-fluorocyclopropyl)methyl]-2-[(2,2,2-trifluoroacetyl)amino]butanediamide

C26H27F4N5O3 — CID 175899500

IUPAC(3S)-2-tert-butyl-N'-(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)-3-[(1-fluorocyclopropyl)methyl]-2-[(2,2,2-trifluoroacetyl)amino]butanediamide
SMILESCC(C)(C)C(NC(=O)C(F)(F)F)(C(N)=O)[C@H](CC1(F)CC1)C(=O)NC1(C#N)Cc2cccc3cncc1c23
InChIInChI=1S/C26H27F4N5O3/c1-22(2,3)25(20(32)37,35-21(38)26(28,29)30)16(10-23(27)7-8-23)19(36)34-24(13-31)9-14-5-4-6-15-11-33-12-17(24)18(14)15/h4-6,11-12,16H,7-10H2,1-3H3,(H2,32,37)(H,34,36)(H,35,38)/t16-,24?,25?/m1/s1
InChIKeyMOPVCUZOJIPHSM-FCCBGLEOSA-N
MW533.53 g/mol
LogP3.08
Rot. Bonds7

About (3S)-2-tert-butyl-N'-(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)-3-[(1-fluorocyclopropyl)methyl]-2-[(2,2,2-trifluoroacetyl)amino]butanediamide

(3S)-2-tert-butyl-N'-(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)-3-[(1-fluorocyclopropyl)methyl]-2-[(2,2,2-trifluoroacetyl)amino]butanediamide (PubChem CID 175899500) has the molecular formula C26H27F4N5O3 and a molecular weight of 533.53 g/mol. Its IUPAC name is (3S)-2-tert-butyl-N'-(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)-3-[(1-fluorocyclopropyl)methyl]-2-[(2,2,2-trifluoroacetyl)amino]butanediamide.

Molecular Properties

Compound Name(3S)-2-tert-butyl-N'-(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)-3-[(1-fluorocyclopropyl)methyl]-2-[(2,2,2-trifluoroacetyl)amino]butanediamide
PubChem CID175899500
Molecular FormulaC26H27F4N5O3
Molecular Weight533.53 g/mol
Exact Mass533.21
IUPAC Name(3S)-2-tert-butyl-N'-(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)-3-[(1-fluorocyclopropyl)methyl]-2-[(2,2,2-trifluoroacetyl)amino]butanediamide
SMILESCC(C)(C)C(NC(=O)C(F)(F)F)(C(N)=O)[C@H](CC1(F)CC1)C(=O)NC1(C#N)Cc2cccc3cncc1c23
InChIInChI=1S/C26H27F4N5O3/c1-22(2,3)25(20(32)37,35-21(38)26(28,29)30)16(10-23(27)7-8-23)19(36)34-24(13-31)9-14-5-4-6-15-11-33-12-17(24)18(14)15/h4-6,11-12,16H,7-10H2,1-3H3,(H2,32,37)(H,34,36)(H,35,38)/t16-,24?,25?/m1/s1
InChIKeyMOPVCUZOJIPHSM-FCCBGLEOSA-N
XLogP3.08
TPSA137.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.53
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-tert-butyl-N'-(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)-3-[(1-fluorocyclopropyl)methyl]-2-[(2,2,2-trifluoroacetyl)amino]butanediamide?
The IUPAC name of (3S)-2-tert-butyl-N'-(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)-3-[(1-fluorocyclopropyl)methyl]-2-[(2,2,2-trifluoroacetyl)amino]butanediamide (CID 175899500) is (3S)-2-tert-butyl-N'-(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)-3-[(1-fluorocyclopropyl)methyl]-2-[(2,2,2-trifluoroacetyl)amino]butanediamide.
What is the SMILES notation for (3S)-2-tert-butyl-N'-(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)-3-[(1-fluorocyclopropyl)methyl]-2-[(2,2,2-trifluoroacetyl)amino]butanediamide?
The canonical SMILES for (3S)-2-tert-butyl-N'-(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)-3-[(1-fluorocyclopropyl)methyl]-2-[(2,2,2-trifluoroacetyl)amino]butanediamide is CC(C)(C)C(NC(=O)C(F)(F)F)(C(N)=O)[C@H](CC1(F)CC1)C(=O)NC1(C#N)Cc2cccc3cncc1c23.
What is the InChIKey of (3S)-2-tert-butyl-N'-(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)-3-[(1-fluorocyclopropyl)methyl]-2-[(2,2,2-trifluoroacetyl)amino]butanediamide?
The InChIKey is MOPVCUZOJIPHSM-FCCBGLEOSA-N. The full InChI is InChI=1S/C26H27F4N5O3/c1-22(2,3)25(20(32)37,35-21(38)26(28,29)30)16(10-23(27)7-8-23)19(36)34-24(13-31)9-14-5-4-6-15-11-33-12-17(24)18(14)15/h4-6,11-12,16H,7-10H2,1-3H3,(H2,32,37)(H,34,36)(H,35,38)/t16-,24?,25?/m1/s1.
What are the key properties of (3S)-2-tert-butyl-N'-(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)-3-[(1-fluorocyclopropyl)methyl]-2-[(2,2,2-trifluoroacetyl)amino]butanediamide?
(3S)-2-tert-butyl-N'-(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)-3-[(1-fluorocyclopropyl)methyl]-2-[(2,2,2-trifluoroacetyl)amino]butanediamide has a molecular weight of 533.53 g/mol, XLogP of 3.08, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-tert-butyl-N'-(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)-3-[(1-fluorocyclopropyl)methyl]-2-[(2,2,2-trifluoroacetyl)amino]butanediamide is sourced from PubChem (CID 175899500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).