N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;hydrobromide

C21H23BrF2N6O2 — CID 140872549

IUPACN-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;hydrobromide
SMILESBr.O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)N1CCC(O)C1
InChIInChI=1S/C21H22F2N6O2.BrH/c22-13-3-4-16(23)15(10-13)18-2-1-7-28(18)19-6-9-29-20(26-19)17(11-24-29)25-21(31)27-8-5-14(30)12-27;/h3-4,6,9-11,14,18,30H,1-2,5,7-8,12H2,(H,25,31);1H/t14?,18-;/m1./s1
InChIKeyDKNUEFGUYUPHKZ-HYQBYDJKSA-N
MW509.36 g/mol
LogP3.53
Rot. Bonds3

About N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;hydrobromide

N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;hydrobromide (PubChem CID 140872549) has the molecular formula C21H23BrF2N6O2 and a molecular weight of 509.36 g/mol. Its IUPAC name is N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;hydrobromide.

Molecular Properties

Compound NameN-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;hydrobromide
PubChem CID140872549
Molecular FormulaC21H23BrF2N6O2
Molecular Weight509.36 g/mol
Exact Mass508.10
IUPAC NameN-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;hydrobromide
SMILESBr.O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)N1CCC(O)C1
InChIInChI=1S/C21H22F2N6O2.BrH/c22-13-3-4-16(23)15(10-13)18-2-1-7-28(18)19-6-9-29-20(26-19)17(11-24-29)25-21(31)27-8-5-14(30)12-27;/h3-4,6,9-11,14,18,30H,1-2,5,7-8,12H2,(H,25,31);1H/t14?,18-;/m1./s1
InChIKeyDKNUEFGUYUPHKZ-HYQBYDJKSA-N
XLogP3.53
TPSA86.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.36
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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;hydrochloride
CID 140791156
N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethoxy]acetamide
CID 172847674
N-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-3-methylazetidine-1-carboxamide
CID 67307029
(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
(3S)-3-hydroxy-N-[5-[(2S)-2,3,3-trideuterio-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrrolidine-1-carboxamide
CID 156673867
2-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]amino]-2-oxoacetic acid
CID 58386308
N-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxycyclobutane-1-carboxamide
CID 67329853
N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methoxyazetidine-1-carboxamide;sulfuric acid
CID 67331500
N-[5-[2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxyazetidine-1-carboxamide;sulfuric acid
CID 67329384
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
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

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;hydrobromide?
The IUPAC name of N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;hydrobromide (CID 140872549) is N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;hydrobromide.
What is the SMILES notation for N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;hydrobromide?
The canonical SMILES for N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;hydrobromide is Br.O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)N1CCC(O)C1.
What is the InChIKey of N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;hydrobromide?
The InChIKey is DKNUEFGUYUPHKZ-HYQBYDJKSA-N. The full InChI is InChI=1S/C21H22F2N6O2.BrH/c22-13-3-4-16(23)15(10-13)18-2-1-7-28(18)19-6-9-29-20(26-19)17(11-24-29)25-21(31)27-8-5-14(30)12-27;/h3-4,6,9-11,14,18,30H,1-2,5,7-8,12H2,(H,25,31);1H/t14?,18-;/m1./s1.
What are the key properties of N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;hydrobromide?
N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;hydrobromide has a molecular weight of 509.36 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;hydrobromide is sourced from PubChem (CID 140872549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).