4-[(2R,6R)-20-amino-7-oxo-1,8,19,23-tetrazatetracyclo[15.6.1.12,6.021,24]pentacosa-17,19,21(24),22-tetraen-22-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C34H38F3N7O2 — CID 168934270

IUPAC4-[(2R,6R)-20-amino-7-oxo-1,8,19,23-tetrazatetracyclo[15.6.1.12,6.021,24]pentacosa-17,19,21(24),22-tetraen-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)C(=O)NCCCCCCCC2
InChIInChI=1S/C34H38F3N7O2/c35-34(36,37)25-15-17-39-27(19-25)42-33(46)22-13-11-21(12-14-22)29-28-30-24(20-41-31(28)38)8-5-3-1-2-4-6-16-40-32(45)23-9-7-10-26(18-23)44(30)43-29/h11-15,17,19-20,23,26H,1-10,16,18H2,(H2,38,41)(H,40,45)(H,39,42,46)/t23-,26-/m1/s1
InChIKeySEJDPABEYDPVJR-ZEQKJWHPSA-N
MW633.72 g/mol
LogP7.09
Rot. Bonds3

About 4-[(2R,6R)-20-amino-7-oxo-1,8,19,23-tetrazatetracyclo[15.6.1.12,6.021,24]pentacosa-17,19,21(24),22-tetraen-22-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[(2R,6R)-20-amino-7-oxo-1,8,19,23-tetrazatetracyclo[15.6.1.12,6.021,24]pentacosa-17,19,21(24),22-tetraen-22-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 168934270) has the molecular formula C34H38F3N7O2 and a molecular weight of 633.72 g/mol. Its IUPAC name is 4-[(2R,6R)-20-amino-7-oxo-1,8,19,23-tetrazatetracyclo[15.6.1.12,6.021,24]pentacosa-17,19,21(24),22-tetraen-22-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[(2R,6R)-20-amino-7-oxo-1,8,19,23-tetrazatetracyclo[15.6.1.12,6.021,24]pentacosa-17,19,21(24),22-tetraen-22-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID168934270
Molecular FormulaC34H38F3N7O2
Molecular Weight633.72 g/mol
Exact Mass633.30
IUPAC Name4-[(2R,6R)-20-amino-7-oxo-1,8,19,23-tetrazatetracyclo[15.6.1.12,6.021,24]pentacosa-17,19,21(24),22-tetraen-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)C(=O)NCCCCCCCC2
InChIInChI=1S/C34H38F3N7O2/c35-34(36,37)25-15-17-39-27(19-25)42-33(46)22-13-11-21(12-14-22)29-28-30-24(20-41-31(28)38)8-5-3-1-2-4-6-16-40-32(45)23-9-7-10-26(18-23)44(30)43-29/h11-15,17,19-20,23,26H,1-10,16,18H2,(H2,38,41)(H,40,45)(H,39,42,46)/t23-,26-/m1/s1
InChIKeySEJDPABEYDPVJR-ZEQKJWHPSA-N
XLogP7.09
TPSA127.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.72
LogP ≤ 57.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[(2R,6R)-20-amino-7-oxo-1,8,19,23-tetrazatetracyclo[15.6.1.12,6.021,24]pentacosa-17,19,21(24),22-tetraen-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)-20-amino-7-oxo-1,8,19,23-tetrazatetracyclo[15.6.1.12,6.021,24]pentacosa-17,19,21(24),22-tetraen-22-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[(2R,6R)-20-amino-7-oxo-1,8,19,23-tetrazatetracyclo[15.6.1.12,6.021,24]pentacosa-17,19,21(24),22-tetraen-22-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 168934270) is 4-[(2R,6R)-20-amino-7-oxo-1,8,19,23-tetrazatetracyclo[15.6.1.12,6.021,24]pentacosa-17,19,21(24),22-tetraen-22-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[(2R,6R)-20-amino-7-oxo-1,8,19,23-tetrazatetracyclo[15.6.1.12,6.021,24]pentacosa-17,19,21(24),22-tetraen-22-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[(2R,6R)-20-amino-7-oxo-1,8,19,23-tetrazatetracyclo[15.6.1.12,6.021,24]pentacosa-17,19,21(24),22-tetraen-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)C(=O)NCCCCCCCC2.
What is the InChIKey of 4-[(2R,6R)-20-amino-7-oxo-1,8,19,23-tetrazatetracyclo[15.6.1.12,6.021,24]pentacosa-17,19,21(24),22-tetraen-22-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is SEJDPABEYDPVJR-ZEQKJWHPSA-N. The full InChI is InChI=1S/C34H38F3N7O2/c35-34(36,37)25-15-17-39-27(19-25)42-33(46)22-13-11-21(12-14-22)29-28-30-24(20-41-31(28)38)8-5-3-1-2-4-6-16-40-32(45)23-9-7-10-26(18-23)44(30)43-29/h11-15,17,19-20,23,26H,1-10,16,18H2,(H2,38,41)(H,40,45)(H,39,42,46)/t23-,26-/m1/s1.
What are the key properties of 4-[(2R,6R)-20-amino-7-oxo-1,8,19,23-tetrazatetracyclo[15.6.1.12,6.021,24]pentacosa-17,19,21(24),22-tetraen-22-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[(2R,6R)-20-amino-7-oxo-1,8,19,23-tetrazatetracyclo[15.6.1.12,6.021,24]pentacosa-17,19,21(24),22-tetraen-22-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 633.72 g/mol, XLogP of 7.09, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,6R)-20-amino-7-oxo-1,8,19,23-tetrazatetracyclo[15.6.1.12,6.021,24]pentacosa-17,19,21(24),22-tetraen-22-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 168934270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).