4-[3-[1-(1,4-dioxaspiro[4.4]nonan-9-yl)pyrazol-4-yl]-2-methoxyanilino]-6-[(1-fluorocyclopropanecarbonyl)amino]pyridine-3-carboxamide

C27H29FN6O5 — CID 170965411

IUPAC4-[3-[1-(1,4-dioxaspiro[4.4]nonan-9-yl)pyrazol-4-yl]-2-methoxyanilino]-6-[(1-fluorocyclopropanecarbonyl)amino]pyridine-3-carboxamide
SMILESCOc1c(Nc2cc(NC(=O)C3(F)CC3)ncc2C(N)=O)cccc1-c1cnn(C2CCCC23OCCO3)c1
InChIInChI=1S/C27H29FN6O5/c1-37-23-17(16-13-31-34(15-16)21-6-3-7-27(21)38-10-11-39-27)4-2-5-19(23)32-20-12-22(30-14-18(20)24(29)35)33-25(36)26(28)8-9-26/h2,4-5,12-15,21H,3,6-11H2,1H3,(H2,29,35)(H2,30,32,33,36)
InChIKeyIHSNWGYXSRFSIT-UHFFFAOYSA-N
MW536.56 g/mol
LogP3.70
Rot. Bonds8

About 4-[3-[1-(1,4-dioxaspiro[4.4]nonan-9-yl)pyrazol-4-yl]-2-methoxyanilino]-6-[(1-fluorocyclopropanecarbonyl)amino]pyridine-3-carboxamide

4-[3-[1-(1,4-dioxaspiro[4.4]nonan-9-yl)pyrazol-4-yl]-2-methoxyanilino]-6-[(1-fluorocyclopropanecarbonyl)amino]pyridine-3-carboxamide (PubChem CID 170965411) has the molecular formula C27H29FN6O5 and a molecular weight of 536.56 g/mol. Its IUPAC name is 4-[3-[1-(1,4-dioxaspiro[4.4]nonan-9-yl)pyrazol-4-yl]-2-methoxyanilino]-6-[(1-fluorocyclopropanecarbonyl)amino]pyridine-3-carboxamide.

Molecular Properties

Compound Name4-[3-[1-(1,4-dioxaspiro[4.4]nonan-9-yl)pyrazol-4-yl]-2-methoxyanilino]-6-[(1-fluorocyclopropanecarbonyl)amino]pyridine-3-carboxamide
PubChem CID170965411
Molecular FormulaC27H29FN6O5
Molecular Weight536.56 g/mol
Exact Mass536.22
IUPAC Name4-[3-[1-(1,4-dioxaspiro[4.4]nonan-9-yl)pyrazol-4-yl]-2-methoxyanilino]-6-[(1-fluorocyclopropanecarbonyl)amino]pyridine-3-carboxamide
SMILESCOc1c(Nc2cc(NC(=O)C3(F)CC3)ncc2C(N)=O)cccc1-c1cnn(C2CCCC23OCCO3)c1
InChIInChI=1S/C27H29FN6O5/c1-37-23-17(16-13-31-34(15-16)21-6-3-7-27(21)38-10-11-39-27)4-2-5-19(23)32-20-12-22(30-14-18(20)24(29)35)33-25(36)26(28)8-9-26/h2,4-5,12-15,21H,3,6-11H2,1H3,(H2,29,35)(H2,30,32,33,36)
InChIKeyIHSNWGYXSRFSIT-UHFFFAOYSA-N
XLogP3.70
TPSA142.62 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.56
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[3-[1-(1,4-dioxaspiro[4.4]nonan-9-yl)pyrazol-4-yl]-2-methoxyanilino]-6-[(1-fluorocyclopropanecarbonyl)amino]pyridine-3-carboxamide with MolForge

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Related Compounds

6-(cyclopropanecarbonylamino)-4-[3-[1-[(3S)-5,8-dioxaspiro[3.4]octan-3-yl]pyrazol-4-yl]-2-methoxyanilino]pyridine-3-carboxamide
CID 170965504
6-(cyclopropanecarbonylamino)-4-[3-[1-[(9R)-1,4-dioxaspiro[4.4]nonan-9-yl]pyrazol-4-yl]-2-methoxyanilino]pyridazine-3-carboxamide
CID 170965893
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[1-[(7S)-spiro[2.4]heptan-7-yl]pyrazol-4-yl]anilino]pyridine-3-carboxamide
CID 170965831
6-(cyclopropanecarbonylamino)-4-[3-[1-[(3S)-5,8-dioxaspiro[3.4]octan-3-yl]pyrazol-4-yl]-2-(trifluoromethoxy)anilino]pyridine-3-carboxamide
CID 170965578
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[1-(oxan-4-yl)pyrazol-4-yl]anilino]pyridine-3-carboxamide
CID 170965738
6-(cyclopropanecarbonylamino)-4-[3-[1-[(1S,2S)-2-fluorocyclopentyl]pyrazol-4-yl]-2-methoxyanilino]pyridine-3-carboxamide
CID 170966064
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[1-[(7S)-4-oxaspiro[2.4]heptan-7-yl]pyrazol-4-yl]anilino]pyridazine-3-carboxamide
CID 170965525
N-[4-[3-[1-(1,4-dioxaspiro[4.4]non-8-en-9-yl)pyrazol-4-yl]-2-methoxyanilino]-5-methyl-2-pyridinyl]-1-fluorocyclopropane-1-carboxamide
CID 174199388
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[1-[(4R)-5-oxaspiro[3.5]nonan-3-yl]pyrazol-4-yl]anilino]pyridazine-3-carboxamide
CID 174199427
6-chloro-4-[2-methoxy-3-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]anilino]pyridine-3-carboxamide
CID 170966081
6-(cyclopropanecarbonylamino)-4-[3-(1-cyclopropylpyrazol-4-yl)-2-methoxyanilino]pyridazine-3-carboxamide
CID 170965465
6-(cyclopropanecarbonylamino)-4-[3-[1-[(3S)-4-iodooxolan-3-yl]pyrazol-4-yl]-2-methoxyanilino]pyridazine-3-carboxamide
CID 174202291

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-(1,4-dioxaspiro[4.4]nonan-9-yl)pyrazol-4-yl]-2-methoxyanilino]-6-[(1-fluorocyclopropanecarbonyl)amino]pyridine-3-carboxamide?
The IUPAC name of 4-[3-[1-(1,4-dioxaspiro[4.4]nonan-9-yl)pyrazol-4-yl]-2-methoxyanilino]-6-[(1-fluorocyclopropanecarbonyl)amino]pyridine-3-carboxamide (CID 170965411) is 4-[3-[1-(1,4-dioxaspiro[4.4]nonan-9-yl)pyrazol-4-yl]-2-methoxyanilino]-6-[(1-fluorocyclopropanecarbonyl)amino]pyridine-3-carboxamide.
What is the SMILES notation for 4-[3-[1-(1,4-dioxaspiro[4.4]nonan-9-yl)pyrazol-4-yl]-2-methoxyanilino]-6-[(1-fluorocyclopropanecarbonyl)amino]pyridine-3-carboxamide?
The canonical SMILES for 4-[3-[1-(1,4-dioxaspiro[4.4]nonan-9-yl)pyrazol-4-yl]-2-methoxyanilino]-6-[(1-fluorocyclopropanecarbonyl)amino]pyridine-3-carboxamide is COc1c(Nc2cc(NC(=O)C3(F)CC3)ncc2C(N)=O)cccc1-c1cnn(C2CCCC23OCCO3)c1.
What is the InChIKey of 4-[3-[1-(1,4-dioxaspiro[4.4]nonan-9-yl)pyrazol-4-yl]-2-methoxyanilino]-6-[(1-fluorocyclopropanecarbonyl)amino]pyridine-3-carboxamide?
The InChIKey is IHSNWGYXSRFSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN6O5/c1-37-23-17(16-13-31-34(15-16)21-6-3-7-27(21)38-10-11-39-27)4-2-5-19(23)32-20-12-22(30-14-18(20)24(29)35)33-25(36)26(28)8-9-26/h2,4-5,12-15,21H,3,6-11H2,1H3,(H2,29,35)(H2,30,32,33,36).
What are the key properties of 4-[3-[1-(1,4-dioxaspiro[4.4]nonan-9-yl)pyrazol-4-yl]-2-methoxyanilino]-6-[(1-fluorocyclopropanecarbonyl)amino]pyridine-3-carboxamide?
4-[3-[1-(1,4-dioxaspiro[4.4]nonan-9-yl)pyrazol-4-yl]-2-methoxyanilino]-6-[(1-fluorocyclopropanecarbonyl)amino]pyridine-3-carboxamide has a molecular weight of 536.56 g/mol, XLogP of 3.70, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-(1,4-dioxaspiro[4.4]nonan-9-yl)pyrazol-4-yl]-2-methoxyanilino]-6-[(1-fluorocyclopropanecarbonyl)amino]pyridine-3-carboxamide is sourced from PubChem (CID 170965411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).