4-[(2R,6R,9R,15E)-20-amino-8-oxo-1,7,10,13,19,23-hexazapentacyclo[15.6.1.12,6.19,13.021,24]hexacosa-15,17,19,21(24),22-pentaen-22-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C33H34F3N9O2 — CID 168934481

IUPAC4-[(2R,6R,9R,15E)-20-amino-8-oxo-1,7,10,13,19,23-hexazapentacyclo[15.6.1.12,6.19,13.021,24]hexacosa-15,17,19,21(24),22-pentaen-22-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESNc1ncc2c3c1c(-c1ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc1)nn3[C@@H]1CCC[C@H](C1)NC(=O)[C@H]1CN(C/C=C\2)CCN1
InChIInChI=1S/C33H34F3N9O2/c34-33(35,36)22-10-11-39-26(15-22)42-31(46)20-8-6-19(7-9-20)28-27-29-21(17-40-30(27)37)3-2-13-44-14-12-38-25(18-44)32(47)41-23-4-1-5-24(16-23)45(29)43-28/h2-3,6-11,15,17,23-25,38H,1,4-5,12-14,16,18H2,(H2,37,40)(H,41,47)(H,39,42,46)/b3-2-/t23-,24-,25-/m1/s1
InChIKeyYHRHAENZXVBAKW-WBWVYJSKSA-N
MW645.69 g/mol
LogP4.25
Rot. Bonds3

About 4-[(2R,6R,9R,15E)-20-amino-8-oxo-1,7,10,13,19,23-hexazapentacyclo[15.6.1.12,6.19,13.021,24]hexacosa-15,17,19,21(24),22-pentaen-22-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[(2R,6R,9R,15E)-20-amino-8-oxo-1,7,10,13,19,23-hexazapentacyclo[15.6.1.12,6.19,13.021,24]hexacosa-15,17,19,21(24),22-pentaen-22-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 168934481) has the molecular formula C33H34F3N9O2 and a molecular weight of 645.69 g/mol. Its IUPAC name is 4-[(2R,6R,9R,15E)-20-amino-8-oxo-1,7,10,13,19,23-hexazapentacyclo[15.6.1.12,6.19,13.021,24]hexacosa-15,17,19,21(24),22-pentaen-22-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[(2R,6R,9R,15E)-20-amino-8-oxo-1,7,10,13,19,23-hexazapentacyclo[15.6.1.12,6.19,13.021,24]hexacosa-15,17,19,21(24),22-pentaen-22-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID168934481
Molecular FormulaC33H34F3N9O2
Molecular Weight645.69 g/mol
Exact Mass645.28
IUPAC Name4-[(2R,6R,9R,15E)-20-amino-8-oxo-1,7,10,13,19,23-hexazapentacyclo[15.6.1.12,6.19,13.021,24]hexacosa-15,17,19,21(24),22-pentaen-22-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESNc1ncc2c3c1c(-c1ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc1)nn3[C@@H]1CCC[C@H](C1)NC(=O)[C@H]1CN(C/C=C\2)CCN1
InChIInChI=1S/C33H34F3N9O2/c34-33(35,36)22-10-11-39-26(15-22)42-31(46)20-8-6-19(7-9-20)28-27-29-21(17-40-30(27)37)3-2-13-44-14-12-38-25(18-44)32(47)41-23-4-1-5-24(16-23)45(29)43-28/h2-3,6-11,15,17,23-25,38H,1,4-5,12-14,16,18H2,(H2,37,40)(H,41,47)(H,39,42,46)/b3-2-/t23-,24-,25-/m1/s1
InChIKeyYHRHAENZXVBAKW-WBWVYJSKSA-N
XLogP4.25
TPSA143.09 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.69
LogP ≤ 54.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 4-[(2R,6R,9R,15E)-20-amino-8-oxo-1,7,10,13,19,23-hexazapentacyclo[15.6.1.12,6.19,13.021,24]hexacosa-15,17,19,21(24),22-pentaen-22-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R,6R,9R,15E)-20-amino-8-oxo-1,7,10,13,19,23-hexazapentacyclo[15.6.1.12,6.19,13.021,24]hexacosa-15,17,19,21(24),22-pentaen-22-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[(2R,6R,9R,15E)-20-amino-8-oxo-1,7,10,13,19,23-hexazapentacyclo[15.6.1.12,6.19,13.021,24]hexacosa-15,17,19,21(24),22-pentaen-22-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 168934481) is 4-[(2R,6R,9R,15E)-20-amino-8-oxo-1,7,10,13,19,23-hexazapentacyclo[15.6.1.12,6.19,13.021,24]hexacosa-15,17,19,21(24),22-pentaen-22-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[(2R,6R,9R,15E)-20-amino-8-oxo-1,7,10,13,19,23-hexazapentacyclo[15.6.1.12,6.19,13.021,24]hexacosa-15,17,19,21(24),22-pentaen-22-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[(2R,6R,9R,15E)-20-amino-8-oxo-1,7,10,13,19,23-hexazapentacyclo[15.6.1.12,6.19,13.021,24]hexacosa-15,17,19,21(24),22-pentaen-22-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is Nc1ncc2c3c1c(-c1ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc1)nn3[C@@H]1CCC[C@H](C1)NC(=O)[C@H]1CN(C/C=C\2)CCN1.
What is the InChIKey of 4-[(2R,6R,9R,15E)-20-amino-8-oxo-1,7,10,13,19,23-hexazapentacyclo[15.6.1.12,6.19,13.021,24]hexacosa-15,17,19,21(24),22-pentaen-22-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is YHRHAENZXVBAKW-WBWVYJSKSA-N. The full InChI is InChI=1S/C33H34F3N9O2/c34-33(35,36)22-10-11-39-26(15-22)42-31(46)20-8-6-19(7-9-20)28-27-29-21(17-40-30(27)37)3-2-13-44-14-12-38-25(18-44)32(47)41-23-4-1-5-24(16-23)45(29)43-28/h2-3,6-11,15,17,23-25,38H,1,4-5,12-14,16,18H2,(H2,37,40)(H,41,47)(H,39,42,46)/b3-2-/t23-,24-,25-/m1/s1.
What are the key properties of 4-[(2R,6R,9R,15E)-20-amino-8-oxo-1,7,10,13,19,23-hexazapentacyclo[15.6.1.12,6.19,13.021,24]hexacosa-15,17,19,21(24),22-pentaen-22-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[(2R,6R,9R,15E)-20-amino-8-oxo-1,7,10,13,19,23-hexazapentacyclo[15.6.1.12,6.19,13.021,24]hexacosa-15,17,19,21(24),22-pentaen-22-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 645.69 g/mol, XLogP of 4.25, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,6R,9R,15E)-20-amino-8-oxo-1,7,10,13,19,23-hexazapentacyclo[15.6.1.12,6.19,13.021,24]hexacosa-15,17,19,21(24),22-pentaen-22-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 168934481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).