1-[4-[3-(6-amino-5-fluoro-3-pyridinyl)-4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one

C25H25ClFN7O — CID 156512420

IUPAC1-[4-[3-(6-amino-5-fluoro-3-pyridinyl)-4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(n2nc(-c3cnc(N)c(F)c3)c(-c3c(Cl)c(C)cc4[nH]ncc34)c2C)CC1
InChIInChI=1S/C25H25ClFN7O/c1-4-20(35)33-7-5-16(6-8-33)34-14(3)21(24(32-34)15-10-18(27)25(28)29-11-15)22-17-12-30-31-19(17)9-13(2)23(22)26/h4,9-12,16H,1,5-8H2,2-3H3,(H2,28,29)(H,30,31)
InChIKeyHCIUOXPROLINAU-UHFFFAOYSA-N
MW493.97 g/mol
LogP4.83
Rot. Bonds4

About 1-[4-[3-(6-amino-5-fluoro-3-pyridinyl)-4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one

1-[4-[3-(6-amino-5-fluoro-3-pyridinyl)-4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 156512420) has the molecular formula C25H25ClFN7O and a molecular weight of 493.97 g/mol. Its IUPAC name is 1-[4-[3-(6-amino-5-fluoro-3-pyridinyl)-4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[3-(6-amino-5-fluoro-3-pyridinyl)-4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID156512420
Molecular FormulaC25H25ClFN7O
Molecular Weight493.97 g/mol
Exact Mass493.18
IUPAC Name1-[4-[3-(6-amino-5-fluoro-3-pyridinyl)-4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(n2nc(-c3cnc(N)c(F)c3)c(-c3c(Cl)c(C)cc4[nH]ncc34)c2C)CC1
InChIInChI=1S/C25H25ClFN7O/c1-4-20(35)33-7-5-16(6-8-33)34-14(3)21(24(32-34)15-10-18(27)25(28)29-11-15)22-17-12-30-31-19(17)9-13(2)23(22)26/h4,9-12,16H,1,5-8H2,2-3H3,(H2,28,29)(H,30,31)
InChIKeyHCIUOXPROLINAU-UHFFFAOYSA-N
XLogP4.83
TPSA105.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.97
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[4-[3-(6-amino-5-fluoro-3-pyridinyl)-4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one with MolForge

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Related Compounds

8-[2-amino-5-(3-amino-1H-indazol-6-yl)-3-chloro-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one
CID 74221936
1-(4-(6-Chloro-7-(5-methyl-1h-indazol-4-yl)quinazolin-4-yl)piperazin-1-yl)prop-2-en-1-one
CID 118019010
1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118019085
1-[4-[(6R,7R)-7-(5-chloro-1H-indazol-4-yl)-2-[3-(dimethylamino)azetidin-1-yl]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 139388566
1-[4-[(6R,7R)-7-(5-chloro-6-methyl-1H-indazol-4-yl)-2-[3-(dimethylamino)azetidin-1-yl]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 139388571
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-[3-(pyridin-3-ylamino)-1H-indazol-6-yl]pyrazol-1-yl]acetamide
CID 163215252
1-[(3-chloro-4-fluorophenyl)methyl]-3-[3-(2-methylindazol-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 71554729
1-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 71554733
1-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 71554799
1-[(3-chloro-4-fluorophenyl)methyl]-3-[3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 71555766
1-[(1R)-1-(3-chlorophenyl)ethyl]-3-[3-(2-methylindazol-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 71555840
1-[(2-chloro-6-fluorophenyl)methyl]-3-[3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 89536040

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(6-amino-5-fluoro-3-pyridinyl)-4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[3-(6-amino-5-fluoro-3-pyridinyl)-4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 156512420) is 1-[4-[3-(6-amino-5-fluoro-3-pyridinyl)-4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[3-(6-amino-5-fluoro-3-pyridinyl)-4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[3-(6-amino-5-fluoro-3-pyridinyl)-4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(n2nc(-c3cnc(N)c(F)c3)c(-c3c(Cl)c(C)cc4[nH]ncc34)c2C)CC1.
What is the InChIKey of 1-[4-[3-(6-amino-5-fluoro-3-pyridinyl)-4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is HCIUOXPROLINAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN7O/c1-4-20(35)33-7-5-16(6-8-33)34-14(3)21(24(32-34)15-10-18(27)25(28)29-11-15)22-17-12-30-31-19(17)9-13(2)23(22)26/h4,9-12,16H,1,5-8H2,2-3H3,(H2,28,29)(H,30,31).
What are the key properties of 1-[4-[3-(6-amino-5-fluoro-3-pyridinyl)-4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one?
1-[4-[3-(6-amino-5-fluoro-3-pyridinyl)-4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 493.97 g/mol, XLogP of 4.83, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(6-amino-5-fluoro-3-pyridinyl)-4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 156512420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).