5-amino-3-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-1-[(3R)-1-formylpiperidin-3-yl]pyrazole-4-carboxamide

C21H20ClFN6O3 — CID 126748810

IUPAC5-amino-3-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-1-[(3R)-1-formylpiperidin-3-yl]pyrazole-4-carboxamide
SMILESNC(=O)c1c(-c2ccc(Oc3ncc(Cl)cc3F)cc2)nn([C@@H]2CCCN(C=O)C2)c1N
InChIInChI=1S/C21H20ClFN6O3/c22-13-8-16(23)21(26-9-13)32-15-5-3-12(4-6-15)18-17(20(25)31)19(24)29(27-18)14-2-1-7-28(10-14)11-30/h3-6,8-9,11,14H,1-2,7,10,24H2,(H2,25,31)/t14-/m1/s1
InChIKeyJBBILWXBALMQSO-CQSZACIVSA-N
MW458.88 g/mol
LogP3.00
Rot. Bonds6

About 5-amino-3-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-1-[(3R)-1-formylpiperidin-3-yl]pyrazole-4-carboxamide

5-amino-3-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-1-[(3R)-1-formylpiperidin-3-yl]pyrazole-4-carboxamide (PubChem CID 126748810) has the molecular formula C21H20ClFN6O3 and a molecular weight of 458.88 g/mol. Its IUPAC name is 5-amino-3-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-1-[(3R)-1-formylpiperidin-3-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-3-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-1-[(3R)-1-formylpiperidin-3-yl]pyrazole-4-carboxamide
PubChem CID126748810
Molecular FormulaC21H20ClFN6O3
Molecular Weight458.88 g/mol
Exact Mass458.13
IUPAC Name5-amino-3-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-1-[(3R)-1-formylpiperidin-3-yl]pyrazole-4-carboxamide
SMILESNC(=O)c1c(-c2ccc(Oc3ncc(Cl)cc3F)cc2)nn([C@@H]2CCCN(C=O)C2)c1N
InChIInChI=1S/C21H20ClFN6O3/c22-13-8-16(23)21(26-9-13)32-15-5-3-12(4-6-15)18-17(20(25)31)19(24)29(27-18)14-2-1-7-28(10-14)11-30/h3-6,8-9,11,14H,1-2,7,10,24H2,(H2,25,31)/t14-/m1/s1
InChIKeyJBBILWXBALMQSO-CQSZACIVSA-N
XLogP3.00
TPSA129.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.88
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

5-amino-3-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-1-[1-(4-fluorobut-2-enoyl)piperidin-3-yl]pyrazole-4-carboxamide
CID 123921715
5-amino-3-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-1-[1-[(E)-4-hydroxybut-2-enoyl]piperidin-3-yl]pyrazole-4-carboxamide
CID 118445285
5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-(1-methylpiperidin-3-yl)pyrazole-4-carboxamide
CID 154688367
5-amino-3-[4-(4-chlorophenoxy)phenyl]-1-[1-[(E)-3-isocyanoprop-2-enoyl]piperidin-3-yl]pyrazole-4-carboxamide
CID 140813258
5-amino-3-[4-(4-chlorophenoxy)phenyl]-1-[(3R)-1-[(E)-3-isocyanoprop-2-enoyl]piperidin-3-yl]pyrazole-4-carboxamide
CID 123386977
5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-[1-[(E)-5-hydroxypent-2-enoyl]piperidin-3-yl]pyrazole-4-carboxamide
CID 118445271
5-amino-1-[1-[(Z)-3-isocyanoprop-2-enyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide
CID 123242450
5-amino-1-[(3R)-1-cyanopiperidin-3-yl]-3-[4-(4-methylphenoxy)phenyl]pyrazole-4-carboxamide
CID 118445299
5-amino-1-[(3R)-1-[(Z)-4,4-dihydroxybut-2-enoyl]pyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide
CID 129157921
5-amino-1-(1-ethenylsulfonylpyrrolidin-3-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide
CID 129137329
5-amino-1-(1-cyanopiperidin-3-yl)-3-[4-[(5-methyl-2-pyridinyl)oxy]phenyl]pyrazole-4-carboxamide
CID 90119149
5-amino-1-(1-cyanopiperidin-3-yl)-3-[3-(3-fluoro-4-methylphenoxy)phenyl]pyrazole-4-carboxamide
CID 90136389

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-1-[(3R)-1-formylpiperidin-3-yl]pyrazole-4-carboxamide?
The IUPAC name of 5-amino-3-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-1-[(3R)-1-formylpiperidin-3-yl]pyrazole-4-carboxamide (CID 126748810) is 5-amino-3-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-1-[(3R)-1-formylpiperidin-3-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-3-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-1-[(3R)-1-formylpiperidin-3-yl]pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-3-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-1-[(3R)-1-formylpiperidin-3-yl]pyrazole-4-carboxamide is NC(=O)c1c(-c2ccc(Oc3ncc(Cl)cc3F)cc2)nn([C@@H]2CCCN(C=O)C2)c1N.
What is the InChIKey of 5-amino-3-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-1-[(3R)-1-formylpiperidin-3-yl]pyrazole-4-carboxamide?
The InChIKey is JBBILWXBALMQSO-CQSZACIVSA-N. The full InChI is InChI=1S/C21H20ClFN6O3/c22-13-8-16(23)21(26-9-13)32-15-5-3-12(4-6-15)18-17(20(25)31)19(24)29(27-18)14-2-1-7-28(10-14)11-30/h3-6,8-9,11,14H,1-2,7,10,24H2,(H2,25,31)/t14-/m1/s1.
What are the key properties of 5-amino-3-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-1-[(3R)-1-formylpiperidin-3-yl]pyrazole-4-carboxamide?
5-amino-3-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-1-[(3R)-1-formylpiperidin-3-yl]pyrazole-4-carboxamide has a molecular weight of 458.88 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-1-[(3R)-1-formylpiperidin-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 126748810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).