N-(2-chloroethyl)-5-[(2R)-2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C19H20ClFN6O2 — CID 66852928

IUPACN-(2-chloroethyl)-5-[(2R)-2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)NCCCl)c2n1
InChIInChI=1S/C19H20ClFN6O2/c1-29-19-13(9-12(21)10-23-19)15-3-2-7-26(15)16-4-8-27-17(25-16)14(11-24-27)18(28)22-6-5-20/h4,8-11,15H,2-3,5-7H2,1H3,(H,22,28)/t15-/m1/s1
InChIKeyVYIVOYKEWZBJNX-OAHLLOKOSA-N
MW418.86 g/mol
LogP2.58
Rot. Bonds6

About N-(2-chloroethyl)-5-[(2R)-2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-(2-chloroethyl)-5-[(2R)-2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 66852928) has the molecular formula C19H20ClFN6O2 and a molecular weight of 418.86 g/mol. Its IUPAC name is N-(2-chloroethyl)-5-[(2R)-2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-5-[(2R)-2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID66852928
Molecular FormulaC19H20ClFN6O2
Molecular Weight418.86 g/mol
Exact Mass418.13
IUPAC NameN-(2-chloroethyl)-5-[(2R)-2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)NCCCl)c2n1
InChIInChI=1S/C19H20ClFN6O2/c1-29-19-13(9-12(21)10-23-19)15-3-2-7-26(15)16-4-8-27-17(25-16)14(11-24-27)18(28)22-6-5-20/h4,8-11,15H,2-3,5-7H2,1H3,(H,22,28)/t15-/m1/s1
InChIKeyVYIVOYKEWZBJNX-OAHLLOKOSA-N
XLogP2.58
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.86
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

CID 135565923
CID 135565923
CID 137449661
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CID 137348687
CID 137348687
CID 162506461
CID 162506461
CID 975142
CID 975142
CID 67500657
CID 67500657
CID 2168994
CID 2168994
CID 66555956
CID 66555956
CID 68328415
CID 68328415
CID 68328520
CID 68328520
CID 129137805
CID 129137805
CID 135217254
CID 135217254

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-5-[(2R)-2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-(2-chloroethyl)-5-[(2R)-2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 66852928) is N-(2-chloroethyl)-5-[(2R)-2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-(2-chloroethyl)-5-[(2R)-2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-(2-chloroethyl)-5-[(2R)-2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is COc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)NCCCl)c2n1.
What is the InChIKey of N-(2-chloroethyl)-5-[(2R)-2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is VYIVOYKEWZBJNX-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H20ClFN6O2/c1-29-19-13(9-12(21)10-23-19)15-3-2-7-26(15)16-4-8-27-17(25-16)14(11-24-27)18(28)22-6-5-20/h4,8-11,15H,2-3,5-7H2,1H3,(H,22,28)/t15-/m1/s1.
What are the key properties of N-(2-chloroethyl)-5-[(2R)-2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-(2-chloroethyl)-5-[(2R)-2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 418.86 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-5-[(2R)-2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 66852928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).