2-fluoro-5-[2-[(9S)-5,17,17-trifluoro-11-oxo-15-(trifluoromethyl)-10,13,14-triazapentacyclo[11.5.1.13,7.02,18.016,19]icosa-3,5,7(20),14,16(19)-pentaen-9-yl]-3-pyridinyl]benzamide

C30H20F7N5O2 — CID 129129921

IUPAC2-fluoro-5-[2-[(9S)-5,17,17-trifluoro-11-oxo-15-(trifluoromethyl)-10,13,14-triazapentacyclo[11.5.1.13,7.02,18.016,19]icosa-3,5,7(20),14,16(19)-pentaen-9-yl]-3-pyridinyl]benzamide
SMILESNC(=O)c1cc(-c2cccnc2[C@@H]2Cc3cc(F)cc(c3)C3C4c5c(c(C(F)(F)F)nn5CC(=O)N2)C(F)(F)C34)ccc1F
InChIInChI=1S/C30H20F7N5O2/c31-15-7-12-6-14(9-15)21-22-23(21)29(33,34)24-26(22)42(41-27(24)30(35,36)37)11-20(43)40-19(8-12)25-16(2-1-5-39-25)13-3-4-18(32)17(10-13)28(38)44/h1-7,9-10,19,21-23H,8,11H2,(H2,38,44)(H,40,43)/t19-,21?,22?,23?/m0/s1
InChIKeyXUXYMSSAXPNCCO-GHNTVSCVSA-N
MW615.51 g/mol
LogP5.36
Rot. Bonds3

About 2-fluoro-5-[2-[(9S)-5,17,17-trifluoro-11-oxo-15-(trifluoromethyl)-10,13,14-triazapentacyclo[11.5.1.13,7.02,18.016,19]icosa-3,5,7(20),14,16(19)-pentaen-9-yl]-3-pyridinyl]benzamide

2-fluoro-5-[2-[(9S)-5,17,17-trifluoro-11-oxo-15-(trifluoromethyl)-10,13,14-triazapentacyclo[11.5.1.13,7.02,18.016,19]icosa-3,5,7(20),14,16(19)-pentaen-9-yl]-3-pyridinyl]benzamide (PubChem CID 129129921) has the molecular formula C30H20F7N5O2 and a molecular weight of 615.51 g/mol. Its IUPAC name is 2-fluoro-5-[2-[(9S)-5,17,17-trifluoro-11-oxo-15-(trifluoromethyl)-10,13,14-triazapentacyclo[11.5.1.13,7.02,18.016,19]icosa-3,5,7(20),14,16(19)-pentaen-9-yl]-3-pyridinyl]benzamide.

Molecular Properties

Compound Name2-fluoro-5-[2-[(9S)-5,17,17-trifluoro-11-oxo-15-(trifluoromethyl)-10,13,14-triazapentacyclo[11.5.1.13,7.02,18.016,19]icosa-3,5,7(20),14,16(19)-pentaen-9-yl]-3-pyridinyl]benzamide
PubChem CID129129921
Molecular FormulaC30H20F7N5O2
Molecular Weight615.51 g/mol
Exact Mass615.15
IUPAC Name2-fluoro-5-[2-[(9S)-5,17,17-trifluoro-11-oxo-15-(trifluoromethyl)-10,13,14-triazapentacyclo[11.5.1.13,7.02,18.016,19]icosa-3,5,7(20),14,16(19)-pentaen-9-yl]-3-pyridinyl]benzamide
SMILESNC(=O)c1cc(-c2cccnc2[C@@H]2Cc3cc(F)cc(c3)C3C4c5c(c(C(F)(F)F)nn5CC(=O)N2)C(F)(F)C34)ccc1F
InChIInChI=1S/C30H20F7N5O2/c31-15-7-12-6-14(9-15)21-22-23(21)29(33,34)24-26(22)42(41-27(24)30(35,36)37)11-20(43)40-19(8-12)25-16(2-1-5-39-25)13-3-4-18(32)17(10-13)28(38)44/h1-7,9-10,19,21-23H,8,11H2,(H2,38,44)(H,40,43)/t19-,21?,22?,23?/m0/s1
InChIKeyXUXYMSSAXPNCCO-GHNTVSCVSA-N
XLogP5.36
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.51
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-fluoro-5-[2-[(9S)-5,17,17-trifluoro-11-oxo-15-(trifluoromethyl)-10,13,14-triazapentacyclo[11.5.1.13,7.02,18.016,19]icosa-3,5,7(20),14,16(19)-pentaen-9-yl]-3-pyridinyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[2-[(9S)-5,17,17-trifluoro-11-oxo-15-(trifluoromethyl)-10,13,14-triazapentacyclo[11.5.1.13,7.02,18.016,19]icosa-3,5,7(20),14,16(19)-pentaen-9-yl]-3-pyridinyl]benzamide?
The IUPAC name of 2-fluoro-5-[2-[(9S)-5,17,17-trifluoro-11-oxo-15-(trifluoromethyl)-10,13,14-triazapentacyclo[11.5.1.13,7.02,18.016,19]icosa-3,5,7(20),14,16(19)-pentaen-9-yl]-3-pyridinyl]benzamide (CID 129129921) is 2-fluoro-5-[2-[(9S)-5,17,17-trifluoro-11-oxo-15-(trifluoromethyl)-10,13,14-triazapentacyclo[11.5.1.13,7.02,18.016,19]icosa-3,5,7(20),14,16(19)-pentaen-9-yl]-3-pyridinyl]benzamide.
What is the SMILES notation for 2-fluoro-5-[2-[(9S)-5,17,17-trifluoro-11-oxo-15-(trifluoromethyl)-10,13,14-triazapentacyclo[11.5.1.13,7.02,18.016,19]icosa-3,5,7(20),14,16(19)-pentaen-9-yl]-3-pyridinyl]benzamide?
The canonical SMILES for 2-fluoro-5-[2-[(9S)-5,17,17-trifluoro-11-oxo-15-(trifluoromethyl)-10,13,14-triazapentacyclo[11.5.1.13,7.02,18.016,19]icosa-3,5,7(20),14,16(19)-pentaen-9-yl]-3-pyridinyl]benzamide is NC(=O)c1cc(-c2cccnc2[C@@H]2Cc3cc(F)cc(c3)C3C4c5c(c(C(F)(F)F)nn5CC(=O)N2)C(F)(F)C34)ccc1F.
What is the InChIKey of 2-fluoro-5-[2-[(9S)-5,17,17-trifluoro-11-oxo-15-(trifluoromethyl)-10,13,14-triazapentacyclo[11.5.1.13,7.02,18.016,19]icosa-3,5,7(20),14,16(19)-pentaen-9-yl]-3-pyridinyl]benzamide?
The InChIKey is XUXYMSSAXPNCCO-GHNTVSCVSA-N. The full InChI is InChI=1S/C30H20F7N5O2/c31-15-7-12-6-14(9-15)21-22-23(21)29(33,34)24-26(22)42(41-27(24)30(35,36)37)11-20(43)40-19(8-12)25-16(2-1-5-39-25)13-3-4-18(32)17(10-13)28(38)44/h1-7,9-10,19,21-23H,8,11H2,(H2,38,44)(H,40,43)/t19-,21?,22?,23?/m0/s1.
What are the key properties of 2-fluoro-5-[2-[(9S)-5,17,17-trifluoro-11-oxo-15-(trifluoromethyl)-10,13,14-triazapentacyclo[11.5.1.13,7.02,18.016,19]icosa-3,5,7(20),14,16(19)-pentaen-9-yl]-3-pyridinyl]benzamide?
2-fluoro-5-[2-[(9S)-5,17,17-trifluoro-11-oxo-15-(trifluoromethyl)-10,13,14-triazapentacyclo[11.5.1.13,7.02,18.016,19]icosa-3,5,7(20),14,16(19)-pentaen-9-yl]-3-pyridinyl]benzamide has a molecular weight of 615.51 g/mol, XLogP of 5.36, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[2-[(9S)-5,17,17-trifluoro-11-oxo-15-(trifluoromethyl)-10,13,14-triazapentacyclo[11.5.1.13,7.02,18.016,19]icosa-3,5,7(20),14,16(19)-pentaen-9-yl]-3-pyridinyl]benzamide is sourced from PubChem (CID 129129921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).