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

C19H20ClFN6O2 — CID 66852929

IUPACN-(2-chloroethyl)-5-[2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOc1ncc(F)cc1C1CCCN1c1ccn2ncc(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)
InChIKeyVYIVOYKEWZBJNX-UHFFFAOYSA-N
MW418.86 g/mol
LogP2.58
Rot. Bonds6

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

N-(2-chloroethyl)-5-[2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 66852929) has the molecular formula C19H20ClFN6O2 and a molecular weight of 418.86 g/mol. Its IUPAC name is N-(2-chloroethyl)-5-[2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-5-[2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID66852929
Molecular FormulaC19H20ClFN6O2
Molecular Weight418.86 g/mol
Exact Mass418.13
IUPAC NameN-(2-chloroethyl)-5-[2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOc1ncc(F)cc1C1CCCN1c1ccn2ncc(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)
InChIKeyVYIVOYKEWZBJNX-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-5-[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-[2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 66852929) is N-(2-chloroethyl)-5-[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-[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-[2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is COc1ncc(F)cc1C1CCCN1c1ccn2ncc(C(=O)NCCCl)c2n1.
What is the InChIKey of N-(2-chloroethyl)-5-[2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is VYIVOYKEWZBJNX-UHFFFAOYSA-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).
What are the key properties of N-(2-chloroethyl)-5-[2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-(2-chloroethyl)-5-[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-[2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 66852929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).