(1S,4S)-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide

C22H22F2N6O2 — CID 58386329

IUPAC(1S,4S)-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide
SMILESO=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)N1C[C@@H]2C[C@H]1CO2
InChIInChI=1S/C22H22F2N6O2/c23-13-3-4-17(24)16(8-13)19-2-1-6-28(19)20-5-7-30-21(27-20)18(10-25-30)26-22(31)29-11-15-9-14(29)12-32-15/h3-5,7-8,10,14-15,19H,1-2,6,9,11-12H2,(H,26,31)/t14-,15-,19+/m0/s1
InChIKeyCFTQSUXKDYMQPE-YZVOILCLSA-N
MW440.45 g/mol
LogP3.35
Rot. Bonds3

About (1S,4S)-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide

(1S,4S)-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide (PubChem CID 58386329) has the molecular formula C22H22F2N6O2 and a molecular weight of 440.45 g/mol. Its IUPAC name is (1S,4S)-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide.

Molecular Properties

Compound Name(1S,4S)-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide
PubChem CID58386329
Molecular FormulaC22H22F2N6O2
Molecular Weight440.45 g/mol
Exact Mass440.18
IUPAC Name(1S,4S)-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide
SMILESO=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)N1C[C@@H]2C[C@H]1CO2
InChIInChI=1S/C22H22F2N6O2/c23-13-3-4-17(24)16(8-13)19-2-1-6-28(19)20-5-7-30-21(27-20)18(10-25-30)26-22(31)29-11-15-9-14(29)12-32-15/h3-5,7-8,10,14-15,19H,1-2,6,9,11-12H2,(H,26,31)/t14-,15-,19+/m0/s1
InChIKeyCFTQSUXKDYMQPE-YZVOILCLSA-N
XLogP3.35
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S,4S)-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-N-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide
CID 131983469
N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;hydrobromide
CID 140872549
N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;hydrochloride
CID 140791156
2-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]amino]-2-oxoacetic acid
CID 58386308
trans-(1S,3S)-N-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxycyclopentane-1-carboxamide
CID 67329359
N-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxycyclobutane-1-carboxamide
CID 67329853
(2S)-4-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamoyl]-2-methylpiperazine-1-carboxylic acid
CID 134279699
N-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-3-methylazetidine-1-carboxamide
CID 67307029
1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-[(1R,2R)-2-hydroxycyclopropyl]urea
CID 162355525
N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carboxamide
CID 45273880
1-tert-butyl-3-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]urea
CID 46188752
1-(4-chlorophenyl)-3-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]urea
CID 67331507

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide?
The IUPAC name of (1S,4S)-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide (CID 58386329) is (1S,4S)-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide.
What is the SMILES notation for (1S,4S)-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide?
The canonical SMILES for (1S,4S)-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide is O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)N1C[C@@H]2C[C@H]1CO2.
What is the InChIKey of (1S,4S)-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide?
The InChIKey is CFTQSUXKDYMQPE-YZVOILCLSA-N. The full InChI is InChI=1S/C22H22F2N6O2/c23-13-3-4-17(24)16(8-13)19-2-1-6-28(19)20-5-7-30-21(27-20)18(10-25-30)26-22(31)29-11-15-9-14(29)12-32-15/h3-5,7-8,10,14-15,19H,1-2,6,9,11-12H2,(H,26,31)/t14-,15-,19+/m0/s1.
What are the key properties of (1S,4S)-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide?
(1S,4S)-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide has a molecular weight of 440.45 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide is sourced from PubChem (CID 58386329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).