(1R,9S)-N-[5-chloro-4-[6-(1-ethylidenethian-4-yl)oxy-3-pyridinyl]-2-fluorophenyl]-5-oxo-3,4,12-triazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide

C28H29ClFN5O3S — CID 172564318

IUPAC(1R,9S)-N-[5-chloro-4-[6-(1-ethylidenethian-4-yl)oxy-3-pyridinyl]-2-fluorophenyl]-5-oxo-3,4,12-triazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide
SMILESCC=S1CCC(Oc2ccc(-c3cc(F)c(NC(=O)N4[C@H]5CC[C@@H]4c4n[nH]c(=O)cc4C5)cc3Cl)cn2)CC1
InChIInChI=1S/C28H29ClFN5O3S/c1-2-39-9-7-19(8-10-39)38-26-6-3-16(15-31-26)20-13-22(30)23(14-21(20)29)32-28(37)35-18-4-5-24(35)27-17(11-18)12-25(36)33-34-27/h2-3,6,12-15,18-19,24H,4-5,7-11H2,1H3,(H,32,37)(H,33,36)/t18-,19?,24+,39?/m0/s1
InChIKeyXDFCATPOIOKEDJ-BQZISSPISA-N
MW570.09 g/mol
LogP5.55
Rot. Bonds4

About (1R,9S)-N-[5-chloro-4-[6-(1-ethylidenethian-4-yl)oxy-3-pyridinyl]-2-fluorophenyl]-5-oxo-3,4,12-triazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide

(1R,9S)-N-[5-chloro-4-[6-(1-ethylidenethian-4-yl)oxy-3-pyridinyl]-2-fluorophenyl]-5-oxo-3,4,12-triazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide (PubChem CID 172564318) has the molecular formula C28H29ClFN5O3S and a molecular weight of 570.09 g/mol. Its IUPAC name is (1R,9S)-N-[5-chloro-4-[6-(1-ethylidenethian-4-yl)oxy-3-pyridinyl]-2-fluorophenyl]-5-oxo-3,4,12-triazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide.

Molecular Properties

Compound Name(1R,9S)-N-[5-chloro-4-[6-(1-ethylidenethian-4-yl)oxy-3-pyridinyl]-2-fluorophenyl]-5-oxo-3,4,12-triazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide
PubChem CID172564318
Molecular FormulaC28H29ClFN5O3S
Molecular Weight570.09 g/mol
Exact Mass569.17
IUPAC Name(1R,9S)-N-[5-chloro-4-[6-(1-ethylidenethian-4-yl)oxy-3-pyridinyl]-2-fluorophenyl]-5-oxo-3,4,12-triazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide
SMILESCC=S1CCC(Oc2ccc(-c3cc(F)c(NC(=O)N4[C@H]5CC[C@@H]4c4n[nH]c(=O)cc4C5)cc3Cl)cn2)CC1
InChIInChI=1S/C28H29ClFN5O3S/c1-2-39-9-7-19(8-10-39)38-26-6-3-16(15-31-26)20-13-22(30)23(14-21(20)29)32-28(37)35-18-4-5-24(35)27-17(11-18)12-25(36)33-34-27/h2-3,6,12-15,18-19,24H,4-5,7-11H2,1H3,(H,32,37)(H,33,36)/t18-,19?,24+,39?/m0/s1
InChIKeyXDFCATPOIOKEDJ-BQZISSPISA-N
XLogP5.55
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.09
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (1R,9S)-N-[5-chloro-4-[6-(1-ethylidenethian-4-yl)oxy-3-pyridinyl]-2-fluorophenyl]-5-oxo-3,4,12-triazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide with MolForge

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Related Compounds

(1R,9S)-N-[5-chloro-4-[6-(cyclobutylmethoxy)-3-pyridinyl]-2-fluorophenyl]-5-oxo-3,4,12-triazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide
CID 172564470
(1R,9S)-N-[5-chloro-2-fluoro-4-[6-(2-fluoroethoxy)-3-pyridinyl]phenyl]-5-oxo-3,4,12-triazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide
CID 170261690
(1R,9S)-N-[5-chloro-4-[2-[5-chloro-2-fluoro-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]anilino]-1,2-dihydropyridin-5-yl]-2-fluorophenyl]-5-oxo-3,4,12-triazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide
CID 172564261
(1R,9S)-N-[5-chloro-2-fluoro-4-(6-pyrrolidin-3-yloxy-3-pyridinyl)phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide
CID 172564260
(1R)-N-[5-chloro-2-fluoro-4-[6-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxy-3-pyridinyl]phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide
CID 172564276
(1R,9S)-N-[5-chloro-2-fluoro-4-[[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxymethyl]phenyl]-5-oxo-3,4,12-triazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide
CID 172564523
(1R)-N-[5-chloro-2-fluoro-4-[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide
CID 172564353
N-[5-chloro-2-fluoro-4-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]phenyl]-8-ethyl-6-methyl-3-oxo-2,5,6,8-tetrahydropyrido[3,4-c]pyridazine-7-carboxamide
CID 172564595
(1R,9S)-N-[5-chloro-2-fluoro-4-(4-methyl-2,1,3-benzothiadiazol-6-yl)phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide
CID 172564395
(1R,9S)-N-[5-chloro-2-fluoro-4-[4-[methyl(2,2,2-trifluoroethyl)amino]-2-pyridinyl]phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide
CID 172564265
(9S)-N-[5-chloro-2-fluoro-4-[6-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxy-3-pyridinyl]phenyl]-5-oxo-4-aza-12-azoniatricyclo[7.2.1.02,7]dodeca-1(12),2,6-triene-12-carboxamide
CID 172564403
(1S,9R)-N-[5-bromo-2-fluoro-4-(trifluoromethyl)phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide
CID 168862597

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-N-[5-chloro-4-[6-(1-ethylidenethian-4-yl)oxy-3-pyridinyl]-2-fluorophenyl]-5-oxo-3,4,12-triazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide?
The IUPAC name of (1R,9S)-N-[5-chloro-4-[6-(1-ethylidenethian-4-yl)oxy-3-pyridinyl]-2-fluorophenyl]-5-oxo-3,4,12-triazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide (CID 172564318) is (1R,9S)-N-[5-chloro-4-[6-(1-ethylidenethian-4-yl)oxy-3-pyridinyl]-2-fluorophenyl]-5-oxo-3,4,12-triazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide.
What is the SMILES notation for (1R,9S)-N-[5-chloro-4-[6-(1-ethylidenethian-4-yl)oxy-3-pyridinyl]-2-fluorophenyl]-5-oxo-3,4,12-triazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide?
The canonical SMILES for (1R,9S)-N-[5-chloro-4-[6-(1-ethylidenethian-4-yl)oxy-3-pyridinyl]-2-fluorophenyl]-5-oxo-3,4,12-triazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide is CC=S1CCC(Oc2ccc(-c3cc(F)c(NC(=O)N4[C@H]5CC[C@@H]4c4n[nH]c(=O)cc4C5)cc3Cl)cn2)CC1.
What is the InChIKey of (1R,9S)-N-[5-chloro-4-[6-(1-ethylidenethian-4-yl)oxy-3-pyridinyl]-2-fluorophenyl]-5-oxo-3,4,12-triazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide?
The InChIKey is XDFCATPOIOKEDJ-BQZISSPISA-N. The full InChI is InChI=1S/C28H29ClFN5O3S/c1-2-39-9-7-19(8-10-39)38-26-6-3-16(15-31-26)20-13-22(30)23(14-21(20)29)32-28(37)35-18-4-5-24(35)27-17(11-18)12-25(36)33-34-27/h2-3,6,12-15,18-19,24H,4-5,7-11H2,1H3,(H,32,37)(H,33,36)/t18-,19?,24+,39?/m0/s1.
What are the key properties of (1R,9S)-N-[5-chloro-4-[6-(1-ethylidenethian-4-yl)oxy-3-pyridinyl]-2-fluorophenyl]-5-oxo-3,4,12-triazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide?
(1R,9S)-N-[5-chloro-4-[6-(1-ethylidenethian-4-yl)oxy-3-pyridinyl]-2-fluorophenyl]-5-oxo-3,4,12-triazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide has a molecular weight of 570.09 g/mol, XLogP of 5.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-N-[5-chloro-4-[6-(1-ethylidenethian-4-yl)oxy-3-pyridinyl]-2-fluorophenyl]-5-oxo-3,4,12-triazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide is sourced from PubChem (CID 172564318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).