(1S,9S)-11-[4-fluoro-1-(3-fluoropyrazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile

C22H19F2N7O2 — CID 166100014

IUPAC(1S,9S)-11-[4-fluoro-1-(3-fluoropyrazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile
SMILESN#Cc1cncc2c1O[C@H]1C[C@@H]2N(C(=O)C2(F)CCN(c3ccnc4c(F)cnn34)CC2)C1
InChIInChI=1S/C22H19F2N7O2/c23-16-11-28-31-18(1-4-27-20(16)31)29-5-2-22(24,3-6-29)21(32)30-12-14-7-17(30)15-10-26-9-13(8-25)19(15)33-14/h1,4,9-11,14,17H,2-3,5-7,12H2/t14-,17-/m0/s1
InChIKeyIEUPJVPZFZCGOG-YOEHRIQHSA-N
MW451.44 g/mol
LogP2.18
Rot. Bonds2

About (1S,9S)-11-[4-fluoro-1-(3-fluoropyrazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile

(1S,9S)-11-[4-fluoro-1-(3-fluoropyrazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile (PubChem CID 166100014) has the molecular formula C22H19F2N7O2 and a molecular weight of 451.44 g/mol. Its IUPAC name is (1S,9S)-11-[4-fluoro-1-(3-fluoropyrazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile.

Molecular Properties

Compound Name(1S,9S)-11-[4-fluoro-1-(3-fluoropyrazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile
PubChem CID166100014
Molecular FormulaC22H19F2N7O2
Molecular Weight451.44 g/mol
Exact Mass451.16
IUPAC Name(1S,9S)-11-[4-fluoro-1-(3-fluoropyrazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile
SMILESN#Cc1cncc2c1O[C@H]1C[C@@H]2N(C(=O)C2(F)CCN(c3ccnc4c(F)cnn34)CC2)C1
InChIInChI=1S/C22H19F2N7O2/c23-16-11-28-31-18(1-4-27-20(16)31)29-5-2-22(24,3-6-29)21(32)30-12-14-7-17(30)15-10-26-9-13(8-25)19(15)33-14/h1,4,9-11,14,17H,2-3,5-7,12H2/t14-,17-/m0/s1
InChIKeyIEUPJVPZFZCGOG-YOEHRIQHSA-N
XLogP2.18
TPSA99.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.44
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (1S,9S)-11-[4-fluoro-1-(3-fluoropyrazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9S)-11-[4-fluoro-1-(3-fluoropyrazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile?
The IUPAC name of (1S,9S)-11-[4-fluoro-1-(3-fluoropyrazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile (CID 166100014) is (1S,9S)-11-[4-fluoro-1-(3-fluoropyrazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile.
What is the SMILES notation for (1S,9S)-11-[4-fluoro-1-(3-fluoropyrazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile?
The canonical SMILES for (1S,9S)-11-[4-fluoro-1-(3-fluoropyrazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile is N#Cc1cncc2c1O[C@H]1C[C@@H]2N(C(=O)C2(F)CCN(c3ccnc4c(F)cnn34)CC2)C1.
What is the InChIKey of (1S,9S)-11-[4-fluoro-1-(3-fluoropyrazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile?
The InChIKey is IEUPJVPZFZCGOG-YOEHRIQHSA-N. The full InChI is InChI=1S/C22H19F2N7O2/c23-16-11-28-31-18(1-4-27-20(16)31)29-5-2-22(24,3-6-29)21(32)30-12-14-7-17(30)15-10-26-9-13(8-25)19(15)33-14/h1,4,9-11,14,17H,2-3,5-7,12H2/t14-,17-/m0/s1.
What are the key properties of (1S,9S)-11-[4-fluoro-1-(3-fluoropyrazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile?
(1S,9S)-11-[4-fluoro-1-(3-fluoropyrazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile has a molecular weight of 451.44 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-11-[4-fluoro-1-(3-fluoropyrazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile is sourced from PubChem (CID 166100014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).