CID 177216315

C37H31Cl2F3MnN6O4 — CID 177216315

IUPAC—
SMILESCOc1nc(-c2cccc(-c3cccc(Nc4nc(C(F)(F)F)cc5c4c(=O)n(C)c(=O)n5C)c3Cl)c2Cl)cc2c1[C@@H](N1C[C-](CC[C-]=O)C1)CC2.[Mn+2]
InChIInChI=1S/C37H31Cl2F3N6O4.Mn/c1-46-27-16-28(37(40,41)42)45-33(30(27)35(50)47(2)36(46)51)43-24-11-5-9-22(32(24)39)21-8-4-10-23(31(21)38)25-15-20-12-13-26(29(20)34(44-25)52-3)48-17-19(18-48)7-6-14-49;/h4-5,8-11,15-16,26H,6-7,12-13,17-18H2,1-3H3,(H,43,45);/q-2;+2/t26-;/m0./s1
InChIKeyLVKAKMXTOBJYNR-SNYZSRNZSA-N
MW806.53 g/mol
LogP7.20
Rot. Bonds9

About CID 177216315

CID 177216315 (PubChem CID 177216315) has the molecular formula C37H31Cl2F3MnN6O4 and a molecular weight of 806.53 g/mol.

Molecular Properties

Compound NameCID 177216315
PubChem CID177216315
Molecular FormulaC37H31Cl2F3MnN6O4
Molecular Weight806.53 g/mol
Exact Mass805.11
IUPAC Name—
SMILESCOc1nc(-c2cccc(-c3cccc(Nc4nc(C(F)(F)F)cc5c4c(=O)n(C)c(=O)n5C)c3Cl)c2Cl)cc2c1[C@@H](N1C[C-](CC[C-]=O)C1)CC2.[Mn+2]
InChIInChI=1S/C37H31Cl2F3N6O4.Mn/c1-46-27-16-28(37(40,41)42)45-33(30(27)35(50)47(2)36(46)51)43-24-11-5-9-22(32(24)39)21-8-4-10-23(31(21)38)25-15-20-12-13-26(29(20)34(44-25)52-3)48-17-19(18-48)7-6-14-49;/h4-5,8-11,15-16,26H,6-7,12-13,17-18H2,1-3H3,(H,43,45);/q-2;+2/t26-;/m0./s1
InChIKeyLVKAKMXTOBJYNR-SNYZSRNZSA-N
XLogP7.20
TPSA111.35 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.53
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

CID 177214696
CID 177214696
5-[2-chloro-3-[2-chloro-3-[(7S)-1-methoxy-7-[3-(3-oxopropyl)pyrrolidin-3-id-1-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-1,3,7-trimethylpyrimido[4,5-d]pyrimidine-2,4-dione;manganese(2+)
CID 177216146
N-[(7S)-3-[2-chloro-3-[2-chloro-3-[[1,3-dimethyl-2,4-dioxo-7-(trifluoromethyl)pyrido[4,3-d]pyrimidin-5-yl]amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]oxane-4-carbonitrilium
CID 177216139
5-[3-[2-chloro-3-[1-methoxy-7-(oxan-4-ylamino)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3-dimethyl-7-(trifluoromethyl)pyrido[4,3-d]pyrimidine-2,4-dione
CID 177215928
5-[2-chloro-3-[2-chloro-3-[(7R)-1-methoxy-7-[3-(3-oxopropyl)pyrrolidin-3-id-1-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-3-methylpyrido[3,4-d]pyridazin-4-one;manganese(2+)
CID 177215726
5-[3-[2-chloro-3-[1-methoxy-7-[[(2R)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3-dimethyl-7-(trifluoromethyl)pyrido[4,3-d]pyrimidine-2,4-dione
CID 177216462
5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-1,3-dimethyl-7-(trifluoromethyl)pyrido[4,3-d]pyrimidine-2,4-dione;methanamine
CID 177215043
ethyl 1-[(7R)-3-[2-chloro-3-[2-chloro-3-[[7-(difluoromethyl)-1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl]amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]piperidine-4-carboxylate
CID 177214434
N-[[1-[(7S)-3-[2-chloro-3-[2-chloro-3-[[7-(difluoromethyl)-1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl]amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]pyrrolidin-3-yl]methyl]formamide
CID 177216088
ethyl 1-[(7R)-3-[2-chloro-3-[2-chloro-3-[(1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl)amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]piperidine-4-carboxylate
CID 177214395
5-[2-chloro-3-[2-chloro-3-[1-methoxy-7-(7-oxo-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-1,3,7-trimethylpyrido[4,3-d]pyrimidine-2,4-dione
CID 177215241
5-[2-chloro-3-[2-chloro-3-[1-methoxy-7-(2-oxo-1,7-diazaspiro[4.4]nonan-7-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-1,3-dimethyl-7-(trifluoromethyl)pyrimido[4,5-d]pyrimidine-2,4-dione
CID 177215361

Frequently Asked Questions

What is the IUPAC name of CID 177216315?
The IUPAC name of CID 177216315 (CID 177216315) is not available.
What is the SMILES notation for CID 177216315?
The canonical SMILES for CID 177216315 is COc1nc(-c2cccc(-c3cccc(Nc4nc(C(F)(F)F)cc5c4c(=O)n(C)c(=O)n5C)c3Cl)c2Cl)cc2c1[C@@H](N1C[C-](CC[C-]=O)C1)CC2.[Mn+2].
What is the InChIKey of CID 177216315?
The InChIKey is LVKAKMXTOBJYNR-SNYZSRNZSA-N. The full InChI is InChI=1S/C37H31Cl2F3N6O4.Mn/c1-46-27-16-28(37(40,41)42)45-33(30(27)35(50)47(2)36(46)51)43-24-11-5-9-22(32(24)39)21-8-4-10-23(31(21)38)25-15-20-12-13-26(29(20)34(44-25)52-3)48-17-19(18-48)7-6-14-49;/h4-5,8-11,15-16,26H,6-7,12-13,17-18H2,1-3H3,(H,43,45);/q-2;+2/t26-;/m0./s1.
What are the key properties of CID 177216315?
CID 177216315 has a molecular weight of 806.53 g/mol, XLogP of 7.20, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177216315 is sourced from PubChem (CID 177216315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).