5-[2-[(1S)-1-[6-(difluoromethyl)-10-oxo-7,8,11-triaza-12-phosphatetracyclo[6.4.1.02,4.05,13]trideca-5(13),6-dien-11-yl]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide

C30H23F5N5O2P — CID 71204358

IUPAC5-[2-[(1S)-1-[6-(difluoromethyl)-10-oxo-7,8,11-triaza-12-phosphatetracyclo[6.4.1.02,4.05,13]trideca-5(13),6-dien-11-yl]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
SMILESNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)N2PC3c4c(c(C(F)F)nn4CC2=O)C2CC23)ccc1F
InChIInChI=1S/C30H23F5N5O2P/c31-15-6-13(7-16(32)10-15)8-22(25-17(2-1-5-37-25)14-3-4-21(33)20(9-14)30(36)42)40-23(41)12-39-27-24(26(38-39)29(34)35)18-11-19(18)28(27)43-40/h1-7,9-10,18-19,22,28-29,43H,8,11-12H2,(H2,36,42)/t18?,19?,22-,28?/m0/s1
InChIKeyKODQDTMLBREBAW-VJHPIBRESA-N
MW611.51 g/mol
LogP5.98
Rot. Bonds7

About 5-[2-[(1S)-1-[6-(difluoromethyl)-10-oxo-7,8,11-triaza-12-phosphatetracyclo[6.4.1.02,4.05,13]trideca-5(13),6-dien-11-yl]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide

5-[2-[(1S)-1-[6-(difluoromethyl)-10-oxo-7,8,11-triaza-12-phosphatetracyclo[6.4.1.02,4.05,13]trideca-5(13),6-dien-11-yl]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 71204358) has the molecular formula C30H23F5N5O2P and a molecular weight of 611.51 g/mol. Its IUPAC name is 5-[2-[(1S)-1-[6-(difluoromethyl)-10-oxo-7,8,11-triaza-12-phosphatetracyclo[6.4.1.02,4.05,13]trideca-5(13),6-dien-11-yl]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-[2-[(1S)-1-[6-(difluoromethyl)-10-oxo-7,8,11-triaza-12-phosphatetracyclo[6.4.1.02,4.05,13]trideca-5(13),6-dien-11-yl]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
PubChem CID71204358
Molecular FormulaC30H23F5N5O2P
Molecular Weight611.51 g/mol
Exact Mass611.15
IUPAC Name5-[2-[(1S)-1-[6-(difluoromethyl)-10-oxo-7,8,11-triaza-12-phosphatetracyclo[6.4.1.02,4.05,13]trideca-5(13),6-dien-11-yl]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
SMILESNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)N2PC3c4c(c(C(F)F)nn4CC2=O)C2CC23)ccc1F
InChIInChI=1S/C30H23F5N5O2P/c31-15-6-13(7-16(32)10-15)8-22(25-17(2-1-5-37-25)14-3-4-21(33)20(9-14)30(36)42)40-23(41)12-39-27-24(26(38-39)29(34)35)18-11-19(18)28(27)43-40/h1-7,9-10,18-19,22,28-29,43H,8,11-12H2,(H2,36,42)/t18?,19?,22-,28?/m0/s1
InChIKeyKODQDTMLBREBAW-VJHPIBRESA-N
XLogP5.98
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.51
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 5-[2-[(1S)-1-[6-(difluoromethyl)-10-oxo-7,8,11-triaza-12-phosphatetracyclo[6.4.1.02,4.05,13]trideca-5(13),6-dien-11-yl]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1S)-1-[6-(difluoromethyl)-10-oxo-7,8,11-triaza-12-phosphatetracyclo[6.4.1.02,4.05,13]trideca-5(13),6-dien-11-yl]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?
The IUPAC name of 5-[2-[(1S)-1-[6-(difluoromethyl)-10-oxo-7,8,11-triaza-12-phosphatetracyclo[6.4.1.02,4.05,13]trideca-5(13),6-dien-11-yl]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide (CID 71204358) is 5-[2-[(1S)-1-[6-(difluoromethyl)-10-oxo-7,8,11-triaza-12-phosphatetracyclo[6.4.1.02,4.05,13]trideca-5(13),6-dien-11-yl]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide.
What is the SMILES notation for 5-[2-[(1S)-1-[6-(difluoromethyl)-10-oxo-7,8,11-triaza-12-phosphatetracyclo[6.4.1.02,4.05,13]trideca-5(13),6-dien-11-yl]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?
The canonical SMILES for 5-[2-[(1S)-1-[6-(difluoromethyl)-10-oxo-7,8,11-triaza-12-phosphatetracyclo[6.4.1.02,4.05,13]trideca-5(13),6-dien-11-yl]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide is NC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)N2PC3c4c(c(C(F)F)nn4CC2=O)C2CC23)ccc1F.
What is the InChIKey of 5-[2-[(1S)-1-[6-(difluoromethyl)-10-oxo-7,8,11-triaza-12-phosphatetracyclo[6.4.1.02,4.05,13]trideca-5(13),6-dien-11-yl]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?
The InChIKey is KODQDTMLBREBAW-VJHPIBRESA-N. The full InChI is InChI=1S/C30H23F5N5O2P/c31-15-6-13(7-16(32)10-15)8-22(25-17(2-1-5-37-25)14-3-4-21(33)20(9-14)30(36)42)40-23(41)12-39-27-24(26(38-39)29(34)35)18-11-19(18)28(27)43-40/h1-7,9-10,18-19,22,28-29,43H,8,11-12H2,(H2,36,42)/t18?,19?,22-,28?/m0/s1.
What are the key properties of 5-[2-[(1S)-1-[6-(difluoromethyl)-10-oxo-7,8,11-triaza-12-phosphatetracyclo[6.4.1.02,4.05,13]trideca-5(13),6-dien-11-yl]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?
5-[2-[(1S)-1-[6-(difluoromethyl)-10-oxo-7,8,11-triaza-12-phosphatetracyclo[6.4.1.02,4.05,13]trideca-5(13),6-dien-11-yl]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 611.51 g/mol, XLogP of 5.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(1S)-1-[6-(difluoromethyl)-10-oxo-7,8,11-triaza-12-phosphatetracyclo[6.4.1.02,4.05,13]trideca-5(13),6-dien-11-yl]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 71204358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).