1-[7-[6-chloro-7-(5-methyl-1H-indazol-4-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one

C33H35ClF3N7O3 — CID 146597939

IUPAC1-[7-[6-chloro-7-(5-methyl-1H-indazol-4-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2(CCN(c3nc(OCC4CCCN4C)nc4c(OCC(F)(F)F)c(-c5c(C)ccc6[nH]ncc56)c(Cl)cc34)C2)C1
InChIInChI=1S/C33H35ClF3N7O3/c1-4-25(45)44-16-32(17-44)9-11-43(15-32)30-21-12-23(34)27(26-19(2)7-8-24-22(26)13-38-41-24)29(47-18-33(35,36)37)28(21)39-31(40-30)46-14-20-6-5-10-42(20)3/h4,7-8,12-13,20H,1,5-6,9-11,14-18H2,2-3H3,(H,38,41)
InChIKeyMHNFEBMQROHKTN-UHFFFAOYSA-N
MW670.14 g/mol
LogP5.77
Rot. Bonds8

About 1-[7-[6-chloro-7-(5-methyl-1H-indazol-4-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one

1-[7-[6-chloro-7-(5-methyl-1H-indazol-4-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one (PubChem CID 146597939) has the molecular formula C33H35ClF3N7O3 and a molecular weight of 670.14 g/mol. Its IUPAC name is 1-[7-[6-chloro-7-(5-methyl-1H-indazol-4-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[7-[6-chloro-7-(5-methyl-1H-indazol-4-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
PubChem CID146597939
Molecular FormulaC33H35ClF3N7O3
Molecular Weight670.14 g/mol
Exact Mass669.24
IUPAC Name1-[7-[6-chloro-7-(5-methyl-1H-indazol-4-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2(CCN(c3nc(OCC4CCCN4C)nc4c(OCC(F)(F)F)c(-c5c(C)ccc6[nH]ncc56)c(Cl)cc34)C2)C1
InChIInChI=1S/C33H35ClF3N7O3/c1-4-25(45)44-16-32(17-44)9-11-43(15-32)30-21-12-23(34)27(26-19(2)7-8-24-22(26)13-38-41-24)29(47-18-33(35,36)37)28(21)39-31(40-30)46-14-20-6-5-10-42(20)3/h4,7-8,12-13,20H,1,5-6,9-11,14-18H2,2-3H3,(H,38,41)
InChIKeyMHNFEBMQROHKTN-UHFFFAOYSA-N
XLogP5.77
TPSA99.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.14
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[7-[6-chloro-7-(5-methyl-1H-indazol-4-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[7-[6-chloro-7-(5-methyl-1H-indazol-4-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one (CID 146597939) is 1-[7-[6-chloro-7-(5-methyl-1H-indazol-4-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[7-[6-chloro-7-(5-methyl-1H-indazol-4-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[7-[6-chloro-7-(5-methyl-1H-indazol-4-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one is C=CC(=O)N1CC2(CCN(c3nc(OCC4CCCN4C)nc4c(OCC(F)(F)F)c(-c5c(C)ccc6[nH]ncc56)c(Cl)cc34)C2)C1.
What is the InChIKey of 1-[7-[6-chloro-7-(5-methyl-1H-indazol-4-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?
The InChIKey is MHNFEBMQROHKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35ClF3N7O3/c1-4-25(45)44-16-32(17-44)9-11-43(15-32)30-21-12-23(34)27(26-19(2)7-8-24-22(26)13-38-41-24)29(47-18-33(35,36)37)28(21)39-31(40-30)46-14-20-6-5-10-42(20)3/h4,7-8,12-13,20H,1,5-6,9-11,14-18H2,2-3H3,(H,38,41).
What are the key properties of 1-[7-[6-chloro-7-(5-methyl-1H-indazol-4-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?
1-[7-[6-chloro-7-(5-methyl-1H-indazol-4-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one has a molecular weight of 670.14 g/mol, XLogP of 5.77, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[6-chloro-7-(5-methyl-1H-indazol-4-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 146597939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).