3-[(3R,5S)-3-[[5-[5-(fluoromethyl)-1,3,4-oxadiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile

C19H20FN7O2 — CID 155253874

IUPAC3-[(3R,5S)-3-[[5-[5-(fluoromethyl)-1,3,4-oxadiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile
SMILESC[C@H]1C[C@@H](Nc2c(-c3nnc(CF)o3)cnc3[nH]ccc23)CN(C(=O)CC#N)C1
InChIInChI=1S/C19H20FN7O2/c1-11-6-12(10-27(9-11)16(28)2-4-21)24-17-13-3-5-22-18(13)23-8-14(17)19-26-25-15(7-20)29-19/h3,5,8,11-12H,2,6-7,9-10H2,1H3,(H2,22,23,24)/t11-,12+/m0/s1
InChIKeyBQRPGNRCPYVFCX-NWDGAFQWSA-N
MW397.41 g/mol
LogP2.64
Rot. Bonds5

About 3-[(3R,5S)-3-[[5-[5-(fluoromethyl)-1,3,4-oxadiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile

3-[(3R,5S)-3-[[5-[5-(fluoromethyl)-1,3,4-oxadiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile (PubChem CID 155253874) has the molecular formula C19H20FN7O2 and a molecular weight of 397.41 g/mol. Its IUPAC name is 3-[(3R,5S)-3-[[5-[5-(fluoromethyl)-1,3,4-oxadiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[(3R,5S)-3-[[5-[5-(fluoromethyl)-1,3,4-oxadiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile
PubChem CID155253874
Molecular FormulaC19H20FN7O2
Molecular Weight397.41 g/mol
Exact Mass397.17
IUPAC Name3-[(3R,5S)-3-[[5-[5-(fluoromethyl)-1,3,4-oxadiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile
SMILESC[C@H]1C[C@@H](Nc2c(-c3nnc(CF)o3)cnc3[nH]ccc23)CN(C(=O)CC#N)C1
InChIInChI=1S/C19H20FN7O2/c1-11-6-12(10-27(9-11)16(28)2-4-21)24-17-13-3-5-22-18(13)23-8-14(17)19-26-25-15(7-20)29-19/h3,5,8,11-12H,2,6-7,9-10H2,1H3,(H2,22,23,24)/t11-,12+/m0/s1
InChIKeyBQRPGNRCPYVFCX-NWDGAFQWSA-N
XLogP2.64
TPSA123.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[(3R,5S)-3-[[5-[5-(fluoromethyl)-1,3,4-oxadiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,5S)-3-[[5-[5-(fluoromethyl)-1,3,4-oxadiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[(3R,5S)-3-[[5-[5-(fluoromethyl)-1,3,4-oxadiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile (CID 155253874) is 3-[(3R,5S)-3-[[5-[5-(fluoromethyl)-1,3,4-oxadiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[(3R,5S)-3-[[5-[5-(fluoromethyl)-1,3,4-oxadiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[(3R,5S)-3-[[5-[5-(fluoromethyl)-1,3,4-oxadiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile is C[C@H]1C[C@@H](Nc2c(-c3nnc(CF)o3)cnc3[nH]ccc23)CN(C(=O)CC#N)C1.
What is the InChIKey of 3-[(3R,5S)-3-[[5-[5-(fluoromethyl)-1,3,4-oxadiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile?
The InChIKey is BQRPGNRCPYVFCX-NWDGAFQWSA-N. The full InChI is InChI=1S/C19H20FN7O2/c1-11-6-12(10-27(9-11)16(28)2-4-21)24-17-13-3-5-22-18(13)23-8-14(17)19-26-25-15(7-20)29-19/h3,5,8,11-12H,2,6-7,9-10H2,1H3,(H2,22,23,24)/t11-,12+/m0/s1.
What are the key properties of 3-[(3R,5S)-3-[[5-[5-(fluoromethyl)-1,3,4-oxadiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile?
3-[(3R,5S)-3-[[5-[5-(fluoromethyl)-1,3,4-oxadiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 397.41 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,5S)-3-[[5-[5-(fluoromethyl)-1,3,4-oxadiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 155253874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).