N-[5-[2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-3-hydroxyazetidine-1-carboxamide

C19H19ClFN7O2 — CID 140673839

IUPACN-[5-[2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-3-hydroxyazetidine-1-carboxamide
SMILESO=C(Nc1n[nH]c2cnc(N3CCCC3c3cc(F)ccc3Cl)nc12)N1CC(O)C1
InChIInChI=1S/C19H19ClFN7O2/c20-13-4-3-10(21)6-12(13)15-2-1-5-28(15)18-22-7-14-16(23-18)17(26-25-14)24-19(30)27-8-11(29)9-27/h3-4,6-7,11,15,29H,1-2,5,8-9H2,(H2,24,25,26,30)
InChIKeyVHPNVRMVSNCTNM-UHFFFAOYSA-N
MW431.86 g/mol
LogP2.70
Rot. Bonds3

About N-[5-[2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-3-hydroxyazetidine-1-carboxamide

N-[5-[2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-3-hydroxyazetidine-1-carboxamide (PubChem CID 140673839) has the molecular formula C19H19ClFN7O2 and a molecular weight of 431.86 g/mol. Its IUPAC name is N-[5-[2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-3-hydroxyazetidine-1-carboxamide.

Molecular Properties

Compound NameN-[5-[2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-3-hydroxyazetidine-1-carboxamide
PubChem CID140673839
Molecular FormulaC19H19ClFN7O2
Molecular Weight431.86 g/mol
Exact Mass431.13
IUPAC NameN-[5-[2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-3-hydroxyazetidine-1-carboxamide
SMILESO=C(Nc1n[nH]c2cnc(N3CCCC3c3cc(F)ccc3Cl)nc12)N1CC(O)C1
InChIInChI=1S/C19H19ClFN7O2/c20-13-4-3-10(21)6-12(13)15-2-1-5-28(15)18-22-7-14-16(23-18)17(26-25-14)24-19(30)27-8-11(29)9-27/h3-4,6-7,11,15,29H,1-2,5,8-9H2,(H2,24,25,26,30)
InChIKeyVHPNVRMVSNCTNM-UHFFFAOYSA-N
XLogP2.70
TPSA110.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.86
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-[2-(2-chloro-5-fluoro-3-pyridinyl)pyrrolidin-1-yl]-1H-pyrazolo[4,3-d]pyrimidine-3-carboxylic acid
CID 130475827
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
N-[3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-4-hydroxypiperidine-1-carboxamide
CID 146612368
N-[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]-7-[3-[(2R)-1-[3-(dimethylcarbamoylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]-2,5-difluorophenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxyazetidine-1-carboxamide
CID 129103666
(3S)-N-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide
CID 131983469
N-[3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-[(dimethylamino)methyl]-4-hydroxypyrrolidine-1-carboxamide
CID 146612385
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
(3R)-N-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;hydrochloride
CID 67307161
N-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxamide
CID 67306062
N-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxamide
CID 45274027
N-[2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]pyrazol-3-yl]-5-[2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]-1H-pyrazolo[4,3-d]pyrimidine-3-carboxamide
CID 140813303

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-3-hydroxyazetidine-1-carboxamide?
The IUPAC name of N-[5-[2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-3-hydroxyazetidine-1-carboxamide (CID 140673839) is N-[5-[2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-3-hydroxyazetidine-1-carboxamide.
What is the SMILES notation for N-[5-[2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-3-hydroxyazetidine-1-carboxamide?
The canonical SMILES for N-[5-[2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-3-hydroxyazetidine-1-carboxamide is O=C(Nc1n[nH]c2cnc(N3CCCC3c3cc(F)ccc3Cl)nc12)N1CC(O)C1.
What is the InChIKey of N-[5-[2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-3-hydroxyazetidine-1-carboxamide?
The InChIKey is VHPNVRMVSNCTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFN7O2/c20-13-4-3-10(21)6-12(13)15-2-1-5-28(15)18-22-7-14-16(23-18)17(26-25-14)24-19(30)27-8-11(29)9-27/h3-4,6-7,11,15,29H,1-2,5,8-9H2,(H2,24,25,26,30).
What are the key properties of N-[5-[2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-3-hydroxyazetidine-1-carboxamide?
N-[5-[2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-3-hydroxyazetidine-1-carboxamide has a molecular weight of 431.86 g/mol, XLogP of 2.70, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-3-hydroxyazetidine-1-carboxamide is sourced from PubChem (CID 140673839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).