1-[4-[6-chloro-2-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C30H32ClF3N8O — CID 122602065

IUPAC1-[4-[6-chloro-2-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(NC3CCN(CC(F)F)CC3)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1
InChIInChI=1S/C30H32ClF3N8O/c1-3-24(43)41-10-12-42(13-11-41)29-19-14-21(31)26(25-17(2)4-5-22-20(25)15-35-39-22)27(34)28(19)37-30(38-29)36-18-6-8-40(9-7-18)16-23(32)33/h3-5,14-15,18,23H,1,6-13,16H2,2H3,(H,35,39)(H,36,37,38)
InChIKeyUNDDHBQFKBFEDZ-UHFFFAOYSA-N
MW613.09 g/mol
LogP5.25
Rot. Bonds7

About 1-[4-[6-chloro-2-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[6-chloro-2-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 122602065) has the molecular formula C30H32ClF3N8O and a molecular weight of 613.09 g/mol. Its IUPAC name is 1-[4-[6-chloro-2-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[6-chloro-2-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID122602065
Molecular FormulaC30H32ClF3N8O
Molecular Weight613.09 g/mol
Exact Mass612.23
IUPAC Name1-[4-[6-chloro-2-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(NC3CCN(CC(F)F)CC3)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1
InChIInChI=1S/C30H32ClF3N8O/c1-3-24(43)41-10-12-42(13-11-41)29-19-14-21(31)26(25-17(2)4-5-22-20(25)15-35-39-22)27(34)28(19)37-30(38-29)36-18-6-8-40(9-7-18)16-23(32)33/h3-5,14-15,18,23H,1,6-13,16H2,2H3,(H,35,39)(H,36,37,38)
InChIKeyUNDDHBQFKBFEDZ-UHFFFAOYSA-N
XLogP5.25
TPSA93.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.09
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-2-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[6-chloro-2-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 122602065) is 1-[4-[6-chloro-2-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[6-chloro-2-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[6-chloro-2-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(NC3CCN(CC(F)F)CC3)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[6-chloro-2-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is UNDDHBQFKBFEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClF3N8O/c1-3-24(43)41-10-12-42(13-11-41)29-19-14-21(31)26(25-17(2)4-5-22-20(25)15-35-39-22)27(34)28(19)37-30(38-29)36-18-6-8-40(9-7-18)16-23(32)33/h3-5,14-15,18,23H,1,6-13,16H2,2H3,(H,35,39)(H,36,37,38).
What are the key properties of 1-[4-[6-chloro-2-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[6-chloro-2-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 613.09 g/mol, XLogP of 5.25, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-chloro-2-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 122602065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).