[(3S,4S)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]carbamic acid

C21H22N6O4 — CID 134496998

IUPAC[(3S,4S)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]carbamic acid
SMILESCCOc1cc(-c2ccc(N3CC[C@H](NC(=O)O)[C@@H](O)C3)nc2)c2c(C#N)cnn2c1
InChIInChI=1S/C21H22N6O4/c1-2-31-15-7-16(20-14(8-22)10-24-27(20)11-15)13-3-4-19(23-9-13)26-6-5-17(18(28)12-26)25-21(29)30/h3-4,7,9-11,17-18,25,28H,2,5-6,12H2,1H3,(H,29,30)/t17-,18-/m0/s1
InChIKeyKWNNYUVAPFEDAR-ROUUACIJSA-N
MW422.45 g/mol
LogP1.87
Rot. Bonds5

About [(3S,4S)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]carbamic acid

[(3S,4S)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]carbamic acid (PubChem CID 134496998) has the molecular formula C21H22N6O4 and a molecular weight of 422.45 g/mol. Its IUPAC name is [(3S,4S)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]carbamic acid.

Molecular Properties

Compound Name[(3S,4S)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]carbamic acid
PubChem CID134496998
Molecular FormulaC21H22N6O4
Molecular Weight422.45 g/mol
Exact Mass422.17
IUPAC Name[(3S,4S)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]carbamic acid
SMILESCCOc1cc(-c2ccc(N3CC[C@H](NC(=O)O)[C@@H](O)C3)nc2)c2c(C#N)cnn2c1
InChIInChI=1S/C21H22N6O4/c1-2-31-15-7-16(20-14(8-22)10-24-27(20)11-15)13-3-4-19(23-9-13)26-6-5-17(18(28)12-26)25-21(29)30/h3-4,7,9-11,17-18,25,28H,2,5-6,12H2,1H3,(H,29,30)/t17-,18-/m0/s1
InChIKeyKWNNYUVAPFEDAR-ROUUACIJSA-N
XLogP1.87
TPSA136.01 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

[(3R,4R)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]carbamic acid
CID 134496805
[(3R,4R)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-hydroxypiperidin-3-yl]carbamic acid
CID 134497021
[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]pyrrolidin-3-yl]carbamic acid
CID 134496884
[(3S,4S)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)pyrazin-2-yl]-3-hydroxypiperidin-4-yl]carbamic acid
CID 134497288
6-ethoxy-4-[6-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 134435389
4-[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile
CID 134434609
N-[(3S)-1-[5-(3-cyano-6-methoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-3-methylbutanamide
CID 155455830
6-ethoxy-4-[6-[(3S,4S)-4-methyl-3-(methylamino)piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 134435641
6-ethoxy-4-(6-piperazin-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 134435378
[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]piperidin-4-yl] N-propan-2-ylcarbamate
CID 134435384
[(3R,4R)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl] methanesulfonate
CID 134497000
2-chloro-N-[(3R,4S)-1-[5-(3-cyano-6-methoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-6-fluorobenzamide
CID 134435678

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]carbamic acid?
The IUPAC name of [(3S,4S)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]carbamic acid (CID 134496998) is [(3S,4S)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]carbamic acid.
What is the SMILES notation for [(3S,4S)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]carbamic acid?
The canonical SMILES for [(3S,4S)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]carbamic acid is CCOc1cc(-c2ccc(N3CC[C@H](NC(=O)O)[C@@H](O)C3)nc2)c2c(C#N)cnn2c1.
What is the InChIKey of [(3S,4S)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]carbamic acid?
The InChIKey is KWNNYUVAPFEDAR-ROUUACIJSA-N. The full InChI is InChI=1S/C21H22N6O4/c1-2-31-15-7-16(20-14(8-22)10-24-27(20)11-15)13-3-4-19(23-9-13)26-6-5-17(18(28)12-26)25-21(29)30/h3-4,7,9-11,17-18,25,28H,2,5-6,12H2,1H3,(H,29,30)/t17-,18-/m0/s1.
What are the key properties of [(3S,4S)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]carbamic acid?
[(3S,4S)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]carbamic acid has a molecular weight of 422.45 g/mol, XLogP of 1.87, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]carbamic acid is sourced from PubChem (CID 134496998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).