(2S,4S)-9-(4-chloro-2-pyridinyl)-N-[(2R)-3-fluoro-1-hydroxy-3-methylbutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide

C18H20ClFN4O2 — CID 123546194

IUPAC(2S,4S)-9-(4-chloro-2-pyridinyl)-N-[(2R)-3-fluoro-1-hydroxy-3-methylbutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
SMILESCC(C)(F)[C@@H](CO)NC(=O)c1nn(-c2cc(Cl)ccn2)c2c1C[C@@H]1C[C@H]21
InChIInChI=1S/C18H20ClFN4O2/c1-18(2,20)13(8-25)22-17(26)15-12-6-9-5-11(9)16(12)24(23-15)14-7-10(19)3-4-21-14/h3-4,7,9,11,13,25H,5-6,8H2,1-2H3,(H,22,26)/t9-,11-,13+/m0/s1
InChIKeyKKOPQBPDHLXNAZ-XHVZSJERSA-N
MW378.84 g/mol
LogP2.42
Rot. Bonds5

About (2S,4S)-9-(4-chloro-2-pyridinyl)-N-[(2R)-3-fluoro-1-hydroxy-3-methylbutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide

(2S,4S)-9-(4-chloro-2-pyridinyl)-N-[(2R)-3-fluoro-1-hydroxy-3-methylbutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide (PubChem CID 123546194) has the molecular formula C18H20ClFN4O2 and a molecular weight of 378.84 g/mol. Its IUPAC name is (2S,4S)-9-(4-chloro-2-pyridinyl)-N-[(2R)-3-fluoro-1-hydroxy-3-methylbutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide.

Molecular Properties

Compound Name(2S,4S)-9-(4-chloro-2-pyridinyl)-N-[(2R)-3-fluoro-1-hydroxy-3-methylbutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
PubChem CID123546194
Molecular FormulaC18H20ClFN4O2
Molecular Weight378.84 g/mol
Exact Mass378.13
IUPAC Name(2S,4S)-9-(4-chloro-2-pyridinyl)-N-[(2R)-3-fluoro-1-hydroxy-3-methylbutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
SMILESCC(C)(F)[C@@H](CO)NC(=O)c1nn(-c2cc(Cl)ccn2)c2c1C[C@@H]1C[C@H]21
InChIInChI=1S/C18H20ClFN4O2/c1-18(2,20)13(8-25)22-17(26)15-12-6-9-5-11(9)16(12)24(23-15)14-7-10(19)3-4-21-14/h3-4,7,9,11,13,25H,5-6,8H2,1-2H3,(H,22,26)/t9-,11-,13+/m0/s1
InChIKeyKKOPQBPDHLXNAZ-XHVZSJERSA-N
XLogP2.42
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.84
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,4R)-9-(4-chloro-2-pyridinyl)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 123245770
(2R,4R)-9-(2-chloro-4-pyridinyl)-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 123313365
9-(4-chloro-2-pyridinyl)-N-(2-cyanopropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 75600427
(2R)-9-(5-fluoro-2-pyridinyl)-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 140592512
(2S,4S)-9-(4-oxidopyrazin-4-ium-2-yl)-N-[(2S)-4,4,4-trifluoro-1-hydroxybutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 123698303
N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-10-(4-oxidopyrazin-4-ium-2-yl)-9,10-diazatricyclo[5.3.0.02,5]deca-1(7),8-diene-8-carboxamide
CID 175104755
9-(5-chloro-2-pyridinyl)-N-(1-hydroxy-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 75600401
(4S)-9-(4-oxidopyrazin-4-ium-2-yl)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 175888580
(2S,4S)-N-(1-hydroxy-2-methylpropan-2-yl)-9-[5-(4-methylphenyl)-2-pyridinyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 123226715
(4aR,7aR)-5,5-difluoro-N-(1-hydroxy-3,3-dimethylbutan-2-yl)-1-(4-oxidopyrazin-4-ium-2-yl)-4a,6,7,7a-tetrahydro-4H-pentaleno[2,1-d]pyrazole-3-carboxamide
CID 175097513
N-tert-butyl-9-pyrazin-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 75600426
(2R,4R)-9-(2,4-difluorophenyl)-N-[1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 123684385

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-9-(4-chloro-2-pyridinyl)-N-[(2R)-3-fluoro-1-hydroxy-3-methylbutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
The IUPAC name of (2S,4S)-9-(4-chloro-2-pyridinyl)-N-[(2R)-3-fluoro-1-hydroxy-3-methylbutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide (CID 123546194) is (2S,4S)-9-(4-chloro-2-pyridinyl)-N-[(2R)-3-fluoro-1-hydroxy-3-methylbutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide.
What is the SMILES notation for (2S,4S)-9-(4-chloro-2-pyridinyl)-N-[(2R)-3-fluoro-1-hydroxy-3-methylbutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
The canonical SMILES for (2S,4S)-9-(4-chloro-2-pyridinyl)-N-[(2R)-3-fluoro-1-hydroxy-3-methylbutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide is CC(C)(F)[C@@H](CO)NC(=O)c1nn(-c2cc(Cl)ccn2)c2c1C[C@@H]1C[C@H]21.
What is the InChIKey of (2S,4S)-9-(4-chloro-2-pyridinyl)-N-[(2R)-3-fluoro-1-hydroxy-3-methylbutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
The InChIKey is KKOPQBPDHLXNAZ-XHVZSJERSA-N. The full InChI is InChI=1S/C18H20ClFN4O2/c1-18(2,20)13(8-25)22-17(26)15-12-6-9-5-11(9)16(12)24(23-15)14-7-10(19)3-4-21-14/h3-4,7,9,11,13,25H,5-6,8H2,1-2H3,(H,22,26)/t9-,11-,13+/m0/s1.
What are the key properties of (2S,4S)-9-(4-chloro-2-pyridinyl)-N-[(2R)-3-fluoro-1-hydroxy-3-methylbutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
(2S,4S)-9-(4-chloro-2-pyridinyl)-N-[(2R)-3-fluoro-1-hydroxy-3-methylbutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide has a molecular weight of 378.84 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-9-(4-chloro-2-pyridinyl)-N-[(2R)-3-fluoro-1-hydroxy-3-methylbutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide is sourced from PubChem (CID 123546194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).