5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-[(3R)-piperidin-3-yl]pyrazole-4-carboxamide

C21H21F2N5O2 — CID 90118553

IUPAC5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-[(3R)-piperidin-3-yl]pyrazole-4-carboxamide
SMILESNC(=O)c1c(-c2ccc(Oc3ccc(F)cc3F)cc2)nn([C@@H]2CCCNC2)c1N
InChIInChI=1S/C21H21F2N5O2/c22-13-5-8-17(16(23)10-13)30-15-6-3-12(4-7-15)19-18(21(25)29)20(24)28(27-19)14-2-1-9-26-11-14/h3-8,10,14,26H,1-2,9,11,24H2,(H2,25,29)/t14-/m1/s1
InChIKeyCUTBWRUTMYTVLD-CQSZACIVSA-N
MW413.43 g/mol
LogP3.23
Rot. Bonds5

About 5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-[(3R)-piperidin-3-yl]pyrazole-4-carboxamide

5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-[(3R)-piperidin-3-yl]pyrazole-4-carboxamide (PubChem CID 90118553) has the molecular formula C21H21F2N5O2 and a molecular weight of 413.43 g/mol. Its IUPAC name is 5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-[(3R)-piperidin-3-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-[(3R)-piperidin-3-yl]pyrazole-4-carboxamide
PubChem CID90118553
Molecular FormulaC21H21F2N5O2
Molecular Weight413.43 g/mol
Exact Mass413.17
IUPAC Name5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-[(3R)-piperidin-3-yl]pyrazole-4-carboxamide
SMILESNC(=O)c1c(-c2ccc(Oc3ccc(F)cc3F)cc2)nn([C@@H]2CCCNC2)c1N
InChIInChI=1S/C21H21F2N5O2/c22-13-5-8-17(16(23)10-13)30-15-6-3-12(4-7-15)19-18(21(25)29)20(24)28(27-19)14-2-1-9-26-11-14/h3-8,10,14,26H,1-2,9,11,24H2,(H2,25,29)/t14-/m1/s1
InChIKeyCUTBWRUTMYTVLD-CQSZACIVSA-N
XLogP3.23
TPSA108.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-[(3R)-piperidin-3-yl]pyrazole-4-carboxamide?
The IUPAC name of 5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-[(3R)-piperidin-3-yl]pyrazole-4-carboxamide (CID 90118553) is 5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-[(3R)-piperidin-3-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-[(3R)-piperidin-3-yl]pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-[(3R)-piperidin-3-yl]pyrazole-4-carboxamide is NC(=O)c1c(-c2ccc(Oc3ccc(F)cc3F)cc2)nn([C@@H]2CCCNC2)c1N.
What is the InChIKey of 5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-[(3R)-piperidin-3-yl]pyrazole-4-carboxamide?
The InChIKey is CUTBWRUTMYTVLD-CQSZACIVSA-N. The full InChI is InChI=1S/C21H21F2N5O2/c22-13-5-8-17(16(23)10-13)30-15-6-3-12(4-7-15)19-18(21(25)29)20(24)28(27-19)14-2-1-9-26-11-14/h3-8,10,14,26H,1-2,9,11,24H2,(H2,25,29)/t14-/m1/s1.
What are the key properties of 5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-[(3R)-piperidin-3-yl]pyrazole-4-carboxamide?
5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-[(3R)-piperidin-3-yl]pyrazole-4-carboxamide has a molecular weight of 413.43 g/mol, XLogP of 3.23, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-[(3R)-piperidin-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 90118553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).