(2S)-2-(5-fluoro-2-pyridinyl)-3-[5-methyl-1-[2-[(2R)-oxan-2-yl]oxyethyl]pyrazol-4-yl]-3-oxopropanenitrile

C19H21FN4O3 — CID 99630284

IUPAC(2S)-2-(5-fluoro-2-pyridinyl)-3-[5-methyl-1-[2-[(2R)-oxan-2-yl]oxyethyl]pyrazol-4-yl]-3-oxopropanenitrile
SMILESCc1c(C(=O)[C@H](C#N)c2ccc(F)cn2)cnn1CCO[C@@H]1CCCCO1
InChIInChI=1S/C19H21FN4O3/c1-13-16(19(25)15(10-21)17-6-5-14(20)11-22-17)12-23-24(13)7-9-27-18-4-2-3-8-26-18/h5-6,11-12,15,18H,2-4,7-9H2,1H3/t15-,18-/m1/s1
InChIKeyAQPHPVRLHRLJNA-CRAIPNDOSA-N
MW372.40 g/mol
LogP2.76
Rot. Bonds7

About (2S)-2-(5-fluoro-2-pyridinyl)-3-[5-methyl-1-[2-[(2R)-oxan-2-yl]oxyethyl]pyrazol-4-yl]-3-oxopropanenitrile

(2S)-2-(5-fluoro-2-pyridinyl)-3-[5-methyl-1-[2-[(2R)-oxan-2-yl]oxyethyl]pyrazol-4-yl]-3-oxopropanenitrile (PubChem CID 99630284) has the molecular formula C19H21FN4O3 and a molecular weight of 372.40 g/mol. Its IUPAC name is (2S)-2-(5-fluoro-2-pyridinyl)-3-[5-methyl-1-[2-[(2R)-oxan-2-yl]oxyethyl]pyrazol-4-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name(2S)-2-(5-fluoro-2-pyridinyl)-3-[5-methyl-1-[2-[(2R)-oxan-2-yl]oxyethyl]pyrazol-4-yl]-3-oxopropanenitrile
PubChem CID99630284
Molecular FormulaC19H21FN4O3
Molecular Weight372.40 g/mol
Exact Mass372.16
IUPAC Name(2S)-2-(5-fluoro-2-pyridinyl)-3-[5-methyl-1-[2-[(2R)-oxan-2-yl]oxyethyl]pyrazol-4-yl]-3-oxopropanenitrile
SMILESCc1c(C(=O)[C@H](C#N)c2ccc(F)cn2)cnn1CCO[C@@H]1CCCCO1
InChIInChI=1S/C19H21FN4O3/c1-13-16(19(25)15(10-21)17-6-5-14(20)11-22-17)12-23-24(13)7-9-27-18-4-2-3-8-26-18/h5-6,11-12,15,18H,2-4,7-9H2,1H3/t15-,18-/m1/s1
InChIKeyAQPHPVRLHRLJNA-CRAIPNDOSA-N
XLogP2.76
TPSA90.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5-fluoro-2-pyridinyl)-3-[5-methyl-1-[2-[(2R)-oxan-2-yl]oxyethyl]pyrazol-4-yl]-3-oxopropanenitrile?
The IUPAC name of (2S)-2-(5-fluoro-2-pyridinyl)-3-[5-methyl-1-[2-[(2R)-oxan-2-yl]oxyethyl]pyrazol-4-yl]-3-oxopropanenitrile (CID 99630284) is (2S)-2-(5-fluoro-2-pyridinyl)-3-[5-methyl-1-[2-[(2R)-oxan-2-yl]oxyethyl]pyrazol-4-yl]-3-oxopropanenitrile.
What is the SMILES notation for (2S)-2-(5-fluoro-2-pyridinyl)-3-[5-methyl-1-[2-[(2R)-oxan-2-yl]oxyethyl]pyrazol-4-yl]-3-oxopropanenitrile?
The canonical SMILES for (2S)-2-(5-fluoro-2-pyridinyl)-3-[5-methyl-1-[2-[(2R)-oxan-2-yl]oxyethyl]pyrazol-4-yl]-3-oxopropanenitrile is Cc1c(C(=O)[C@H](C#N)c2ccc(F)cn2)cnn1CCO[C@@H]1CCCCO1.
What is the InChIKey of (2S)-2-(5-fluoro-2-pyridinyl)-3-[5-methyl-1-[2-[(2R)-oxan-2-yl]oxyethyl]pyrazol-4-yl]-3-oxopropanenitrile?
The InChIKey is AQPHPVRLHRLJNA-CRAIPNDOSA-N. The full InChI is InChI=1S/C19H21FN4O3/c1-13-16(19(25)15(10-21)17-6-5-14(20)11-22-17)12-23-24(13)7-9-27-18-4-2-3-8-26-18/h5-6,11-12,15,18H,2-4,7-9H2,1H3/t15-,18-/m1/s1.
What are the key properties of (2S)-2-(5-fluoro-2-pyridinyl)-3-[5-methyl-1-[2-[(2R)-oxan-2-yl]oxyethyl]pyrazol-4-yl]-3-oxopropanenitrile?
(2S)-2-(5-fluoro-2-pyridinyl)-3-[5-methyl-1-[2-[(2R)-oxan-2-yl]oxyethyl]pyrazol-4-yl]-3-oxopropanenitrile has a molecular weight of 372.40 g/mol, XLogP of 2.76, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(5-fluoro-2-pyridinyl)-3-[5-methyl-1-[2-[(2R)-oxan-2-yl]oxyethyl]pyrazol-4-yl]-3-oxopropanenitrile is sourced from PubChem (CID 99630284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).