(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

C23H20ClF2N5O3 — CID 170261690

IUPAC(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
SMILESO=C(Nc1cc(Cl)c(-c2ccc(OCCF)nc2)cc1F)N1[C@H]2CC[C@@H]1c1n[nH]c(=O)cc1C2
InChIInChI=1S/C23H20ClF2N5O3/c24-16-10-18(17(26)9-15(16)12-1-4-21(27-11-12)34-6-5-25)28-23(33)31-14-2-3-19(31)22-13(7-14)8-20(32)29-30-22/h1,4,8-11,14,19H,2-3,5-7H2,(H,28,33)(H,29,32)/t14-,19+/m0/s1
InChIKeyBVWGVMHHEOQZCN-IFXJQAMLSA-N
MW487.89 g/mol
LogP4.27
Rot. Bonds5

About (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

(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 (PubChem CID 170261690) has the molecular formula C23H20ClF2N5O3 and a molecular weight of 487.89 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170261690
Molecular FormulaC23H20ClF2N5O3
Molecular Weight487.89 g/mol
Exact Mass487.12
IUPAC Name(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
SMILESO=C(Nc1cc(Cl)c(-c2ccc(OCCF)nc2)cc1F)N1[C@H]2CC[C@@H]1c1n[nH]c(=O)cc1C2
InChIInChI=1S/C23H20ClF2N5O3/c24-16-10-18(17(26)9-15(16)12-1-4-21(27-11-12)34-6-5-25)28-23(33)31-14-2-3-19(31)22-13(7-14)8-20(32)29-30-22/h1,4,8-11,14,19H,2-3,5-7H2,(H,28,33)(H,29,32)/t14-,19+/m0/s1
InChIKeyBVWGVMHHEOQZCN-IFXJQAMLSA-N
XLogP4.27
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.89
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-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
(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,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-[(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)-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-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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(Nc1cc(Cl)c(-c2ccc(OCCF)nc2)cc1F)N1[C@H]2CC[C@@H]1c1n[nH]c(=O)cc1C2.
What is the InChIKey of (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?
The InChIKey is BVWGVMHHEOQZCN-IFXJQAMLSA-N. The full InChI is InChI=1S/C23H20ClF2N5O3/c24-16-10-18(17(26)9-15(16)12-1-4-21(27-11-12)34-6-5-25)28-23(33)31-14-2-3-19(31)22-13(7-14)8-20(32)29-30-22/h1,4,8-11,14,19H,2-3,5-7H2,(H,28,33)(H,29,32)/t14-,19+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 487.89 g/mol, XLogP of 4.27, 5 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-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 is sourced from PubChem (CID 170261690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).