2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]-1-(2,7-diazaspiro[3.4]octan-2-yl)ethanone

C18H20ClF2N5O2 — CID 118522498

IUPAC2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]-1-(2,7-diazaspiro[3.4]octan-2-yl)ethanone
SMILESNc1cn(CC(=O)N2CC3(CCNC3)C2)nc1-c1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C18H20ClF2N5O2/c19-11-1-2-14(28-17(20)21)12(5-11)16-13(22)6-26(24-16)7-15(27)25-9-18(10-25)3-4-23-8-18/h1-2,5-6,17,23H,3-4,7-10,22H2
InChIKeyIIGHDCOYWHEZEG-UHFFFAOYSA-N
MW411.84 g/mol
LogP2.21
Rot. Bonds5

About 2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]-1-(2,7-diazaspiro[3.4]octan-2-yl)ethanone

2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]-1-(2,7-diazaspiro[3.4]octan-2-yl)ethanone (PubChem CID 118522498) has the molecular formula C18H20ClF2N5O2 and a molecular weight of 411.84 g/mol. Its IUPAC name is 2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]-1-(2,7-diazaspiro[3.4]octan-2-yl)ethanone.

Molecular Properties

Compound Name2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]-1-(2,7-diazaspiro[3.4]octan-2-yl)ethanone
PubChem CID118522498
Molecular FormulaC18H20ClF2N5O2
Molecular Weight411.84 g/mol
Exact Mass411.13
IUPAC Name2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]-1-(2,7-diazaspiro[3.4]octan-2-yl)ethanone
SMILESNc1cn(CC(=O)N2CC3(CCNC3)C2)nc1-c1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C18H20ClF2N5O2/c19-11-1-2-14(28-17(20)21)12(5-11)16-13(22)6-26(24-16)7-15(27)25-9-18(10-25)3-4-23-8-18/h1-2,5-6,17,23H,3-4,7-10,22H2
InChIKeyIIGHDCOYWHEZEG-UHFFFAOYSA-N
XLogP2.21
TPSA85.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.84
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(3-chlorophenyl)pyrazol-1-yl]-N-[1-(4-methoxyphenyl)pyrazol-4-yl]acetamide
CID 141484718
(2Z)-N-[1-[1-(3-acetamidopropyl)piperidin-4-yl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-3-amino-3-imino-2-(1H-pyrimidin-2-ylidene)propanamide
CID 137158490
N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-methoxyphenyl]-2-[(3,5-difluorophenyl)methylamino]acetamide
CID 24815150
N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-methoxyphenyl]-2-[(3-fluorophenyl)methylamino]acetamide
CID 24815227
N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-methoxyphenyl]-2-[(4-fluorophenyl)methylamino]acetamide
CID 24815232
N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-methoxyphenyl]-2-[(2,4-difluorophenyl)methylamino]acetamide
CID 24815315
N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-methoxyphenyl]-2-[(2-fluorophenyl)methylamino]acetamide
CID 24815396
N-[3-(4-chloro-2-methylpyrazol-3-yl)-4-methoxyphenyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 68958901
N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-methylpyrazol-4-yl]formamide
CID 88849903
N-[3-(5-chloro-2-methoxyphenyl)-1-[(E)-3,3,3-trifluoroprop-1-enyl]pyrazol-4-yl]formamide
CID 88849908
[(2R)-3-[3-(5-chloro-2-methoxyphenyl)-4-formamidopyrazol-1-yl]-1,1,1-trifluoropropan-2-yl] methanesulfonate
CID 88849910
1-(3-Aminocyclobutyl)-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-amine
CID 118522326

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]-1-(2,7-diazaspiro[3.4]octan-2-yl)ethanone?
The IUPAC name of 2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]-1-(2,7-diazaspiro[3.4]octan-2-yl)ethanone (CID 118522498) is 2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]-1-(2,7-diazaspiro[3.4]octan-2-yl)ethanone.
What is the SMILES notation for 2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]-1-(2,7-diazaspiro[3.4]octan-2-yl)ethanone?
The canonical SMILES for 2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]-1-(2,7-diazaspiro[3.4]octan-2-yl)ethanone is Nc1cn(CC(=O)N2CC3(CCNC3)C2)nc1-c1cc(Cl)ccc1OC(F)F.
What is the InChIKey of 2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]-1-(2,7-diazaspiro[3.4]octan-2-yl)ethanone?
The InChIKey is IIGHDCOYWHEZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClF2N5O2/c19-11-1-2-14(28-17(20)21)12(5-11)16-13(22)6-26(24-16)7-15(27)25-9-18(10-25)3-4-23-8-18/h1-2,5-6,17,23H,3-4,7-10,22H2.
What are the key properties of 2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]-1-(2,7-diazaspiro[3.4]octan-2-yl)ethanone?
2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]-1-(2,7-diazaspiro[3.4]octan-2-yl)ethanone has a molecular weight of 411.84 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]-1-(2,7-diazaspiro[3.4]octan-2-yl)ethanone is sourced from PubChem (CID 118522498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).