N-[4-[chloro(difluoro)methoxy]phenyl]-6-(4,7-diazaspiro[2.5]octan-7-yl)-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide

C22H21ClF2N6O2 — CID 118045016

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-6-(4,7-diazaspiro[2.5]octan-7-yl)-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CCNC3(CC3)C2)c(-c2ccn[nH]2)c1
InChIInChI=1S/C22H21ClF2N6O2/c23-22(24,25)33-16-3-1-15(2-4-16)29-20(32)14-11-17(18-5-8-28-30-18)19(26-12-14)31-10-9-27-21(13-31)6-7-21/h1-5,8,11-12,27H,6-7,9-10,13H2,(H,28,30)(H,29,32)
InChIKeyLDBIPPPQOBSEKL-UHFFFAOYSA-N
MW474.90 g/mol
LogP3.83
Rot. Bonds6

About N-[4-[chloro(difluoro)methoxy]phenyl]-6-(4,7-diazaspiro[2.5]octan-7-yl)-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide

N-[4-[chloro(difluoro)methoxy]phenyl]-6-(4,7-diazaspiro[2.5]octan-7-yl)-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide (PubChem CID 118045016) has the molecular formula C22H21ClF2N6O2 and a molecular weight of 474.90 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-6-(4,7-diazaspiro[2.5]octan-7-yl)-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-6-(4,7-diazaspiro[2.5]octan-7-yl)-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide
PubChem CID118045016
Molecular FormulaC22H21ClF2N6O2
Molecular Weight474.90 g/mol
Exact Mass474.14
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-6-(4,7-diazaspiro[2.5]octan-7-yl)-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CCNC3(CC3)C2)c(-c2ccn[nH]2)c1
InChIInChI=1S/C22H21ClF2N6O2/c23-22(24,25)33-16-3-1-15(2-4-16)29-20(32)14-11-17(18-5-8-28-30-18)19(26-12-14)31-10-9-27-21(13-31)6-7-21/h1-5,8,11-12,27H,6-7,9-10,13H2,(H,28,30)(H,29,32)
InChIKeyLDBIPPPQOBSEKL-UHFFFAOYSA-N
XLogP3.83
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.90
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[4-[chloro(difluoro)methoxy]phenyl]-6-(4,7-diazaspiro[2.5]octan-7-yl)-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-6-(4,7-diazaspiro[2.5]octan-7-yl)-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide (CID 118045016) is N-[4-[chloro(difluoro)methoxy]phenyl]-6-(4,7-diazaspiro[2.5]octan-7-yl)-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-6-(4,7-diazaspiro[2.5]octan-7-yl)-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-6-(4,7-diazaspiro[2.5]octan-7-yl)-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide is O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CCNC3(CC3)C2)c(-c2ccn[nH]2)c1.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-6-(4,7-diazaspiro[2.5]octan-7-yl)-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide?
The InChIKey is LDBIPPPQOBSEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF2N6O2/c23-22(24,25)33-16-3-1-15(2-4-16)29-20(32)14-11-17(18-5-8-28-30-18)19(26-12-14)31-10-9-27-21(13-31)6-7-21/h1-5,8,11-12,27H,6-7,9-10,13H2,(H,28,30)(H,29,32).
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-6-(4,7-diazaspiro[2.5]octan-7-yl)-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-6-(4,7-diazaspiro[2.5]octan-7-yl)-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide has a molecular weight of 474.90 g/mol, XLogP of 3.83, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[chloro(difluoro)methoxy]phenyl]-6-(4,7-diazaspiro[2.5]octan-7-yl)-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide is sourced from PubChem (CID 118045016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).