N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[(3R,4R)-4-hydroxypiperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C22H20ClF2N7O3 — CID 118522384

IUPACN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[(3R,4R)-4-hydroxypiperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1cn([C@@H]2CNCC[C@H]2O)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12
InChIInChI=1S/C22H20ClF2N7O3/c23-12-2-3-18(35-22(24)25)13(8-12)19-15(11-32(30-19)16-10-26-6-4-17(16)33)29-21(34)14-9-28-31-7-1-5-27-20(14)31/h1-3,5,7-9,11,16-17,22,26,33H,4,6,10H2,(H,29,34)/t16-,17-/m1/s1
InChIKeyHFSZTIAIXOLUDO-IAGOWNOFSA-N
MW503.90 g/mol
LogP3.00
Rot. Bonds6

About N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[(3R,4R)-4-hydroxypiperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[(3R,4R)-4-hydroxypiperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118522384) has the molecular formula C22H20ClF2N7O3 and a molecular weight of 503.90 g/mol. Its IUPAC name is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[(3R,4R)-4-hydroxypiperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[(3R,4R)-4-hydroxypiperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID118522384
Molecular FormulaC22H20ClF2N7O3
Molecular Weight503.90 g/mol
Exact Mass503.13
IUPAC NameN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[(3R,4R)-4-hydroxypiperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1cn([C@@H]2CNCC[C@H]2O)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12
InChIInChI=1S/C22H20ClF2N7O3/c23-12-2-3-18(35-22(24)25)13(8-12)19-15(11-32(30-19)16-10-26-6-4-17(16)33)29-21(34)14-9-28-31-7-1-5-27-20(14)31/h1-3,5,7-9,11,16-17,22,26,33H,4,6,10H2,(H,29,34)/t16-,17-/m1/s1
InChIKeyHFSZTIAIXOLUDO-IAGOWNOFSA-N
XLogP3.00
TPSA118.60 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.90
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

CID 118522534
CID 118522534
CID 49856845
CID 49856845
CID 66847152
CID 66847152
CID 118522410
CID 118522410
CID 49857621
CID 49857621
CID 66850618
CID 66850618
CID 70496681
CID 70496681
CID 70497218
CID 70497218
CID 70497481
CID 70497481
CID 118533896
CID 118533896
CID 130344686
CID 130344686
CID 130345352
CID 130345352

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[(3R,4R)-4-hydroxypiperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[(3R,4R)-4-hydroxypiperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118522384) is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[(3R,4R)-4-hydroxypiperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[(3R,4R)-4-hydroxypiperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[(3R,4R)-4-hydroxypiperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1cn([C@@H]2CNCC[C@H]2O)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12.
What is the InChIKey of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[(3R,4R)-4-hydroxypiperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is HFSZTIAIXOLUDO-IAGOWNOFSA-N. The full InChI is InChI=1S/C22H20ClF2N7O3/c23-12-2-3-18(35-22(24)25)13(8-12)19-15(11-32(30-19)16-10-26-6-4-17(16)33)29-21(34)14-9-28-31-7-1-5-27-20(14)31/h1-3,5,7-9,11,16-17,22,26,33H,4,6,10H2,(H,29,34)/t16-,17-/m1/s1.
What are the key properties of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[(3R,4R)-4-hydroxypiperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[(3R,4R)-4-hydroxypiperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 503.90 g/mol, XLogP of 3.00, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[(3R,4R)-4-hydroxypiperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118522384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).