(2R,4R)-9-(6-cyano-3-pyridinyl)-N-[1-fluoro-2-(fluoromethyl)-3-hydroxypropan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide

C18H17F2N5O2 — CID 123958179

IUPAC(2R,4R)-9-(6-cyano-3-pyridinyl)-N-[1-fluoro-2-(fluoromethyl)-3-hydroxypropan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
SMILESN#Cc1ccc(-n2nc(C(=O)NC(CO)(CF)CF)c3c2[C@@H]2C[C@@H]2C3)cn1
InChIInChI=1S/C18H17F2N5O2/c19-7-18(8-20,9-26)23-17(27)15-14-4-10-3-13(10)16(14)25(24-15)12-2-1-11(5-21)22-6-12/h1-2,6,10,13,26H,3-4,7-9H2,(H,23,27)/t10-,13-/m1/s1
InChIKeyVFDSEFKQYLCXNO-ZWNOBZJWSA-N
MW373.36 g/mol
LogP1.20
Rot. Bonds6

About (2R,4R)-9-(6-cyano-3-pyridinyl)-N-[1-fluoro-2-(fluoromethyl)-3-hydroxypropan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide

(2R,4R)-9-(6-cyano-3-pyridinyl)-N-[1-fluoro-2-(fluoromethyl)-3-hydroxypropan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide (PubChem CID 123958179) has the molecular formula C18H17F2N5O2 and a molecular weight of 373.36 g/mol. Its IUPAC name is (2R,4R)-9-(6-cyano-3-pyridinyl)-N-[1-fluoro-2-(fluoromethyl)-3-hydroxypropan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide.

Molecular Properties

Compound Name(2R,4R)-9-(6-cyano-3-pyridinyl)-N-[1-fluoro-2-(fluoromethyl)-3-hydroxypropan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
PubChem CID123958179
Molecular FormulaC18H17F2N5O2
Molecular Weight373.36 g/mol
Exact Mass373.14
IUPAC Name(2R,4R)-9-(6-cyano-3-pyridinyl)-N-[1-fluoro-2-(fluoromethyl)-3-hydroxypropan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
SMILESN#Cc1ccc(-n2nc(C(=O)NC(CO)(CF)CF)c3c2[C@@H]2C[C@@H]2C3)cn1
InChIInChI=1S/C18H17F2N5O2/c19-7-18(8-20,9-26)23-17(27)15-14-4-10-3-13(10)16(14)25(24-15)12-2-1-11(5-21)22-6-12/h1-2,6,10,13,26H,3-4,7-9H2,(H,23,27)/t10-,13-/m1/s1
InChIKeyVFDSEFKQYLCXNO-ZWNOBZJWSA-N
XLogP1.20
TPSA103.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.36
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-9-(6-cyano-3-pyridinyl)-N-[1-fluoro-2-(fluoromethyl)-3-hydroxypropan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
The IUPAC name of (2R,4R)-9-(6-cyano-3-pyridinyl)-N-[1-fluoro-2-(fluoromethyl)-3-hydroxypropan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide (CID 123958179) is (2R,4R)-9-(6-cyano-3-pyridinyl)-N-[1-fluoro-2-(fluoromethyl)-3-hydroxypropan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide.
What is the SMILES notation for (2R,4R)-9-(6-cyano-3-pyridinyl)-N-[1-fluoro-2-(fluoromethyl)-3-hydroxypropan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
The canonical SMILES for (2R,4R)-9-(6-cyano-3-pyridinyl)-N-[1-fluoro-2-(fluoromethyl)-3-hydroxypropan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide is N#Cc1ccc(-n2nc(C(=O)NC(CO)(CF)CF)c3c2[C@@H]2C[C@@H]2C3)cn1.
What is the InChIKey of (2R,4R)-9-(6-cyano-3-pyridinyl)-N-[1-fluoro-2-(fluoromethyl)-3-hydroxypropan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
The InChIKey is VFDSEFKQYLCXNO-ZWNOBZJWSA-N. The full InChI is InChI=1S/C18H17F2N5O2/c19-7-18(8-20,9-26)23-17(27)15-14-4-10-3-13(10)16(14)25(24-15)12-2-1-11(5-21)22-6-12/h1-2,6,10,13,26H,3-4,7-9H2,(H,23,27)/t10-,13-/m1/s1.
What are the key properties of (2R,4R)-9-(6-cyano-3-pyridinyl)-N-[1-fluoro-2-(fluoromethyl)-3-hydroxypropan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
(2R,4R)-9-(6-cyano-3-pyridinyl)-N-[1-fluoro-2-(fluoromethyl)-3-hydroxypropan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide has a molecular weight of 373.36 g/mol, XLogP of 1.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-9-(6-cyano-3-pyridinyl)-N-[1-fluoro-2-(fluoromethyl)-3-hydroxypropan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide is sourced from PubChem (CID 123958179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).