1-[7-[4-(5-chloro-6-methyl-1H-indazol-7-yl)-3-fluoro-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one

C27H29ClFN5O2 — CID 167037140

IUPAC1-[7-[4-(5-chloro-6-methyl-1H-indazol-7-yl)-3-fluoro-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2(CCN(c3nc4c(c(-c5c(C)c(Cl)cc6cn[nH]c56)c3F)COC(C)(C)C4)C2)C1
InChIInChI=1S/C27H29ClFN5O2/c1-5-20(35)34-13-27(14-34)6-7-33(12-27)25-23(29)22(17-11-36-26(3,4)9-19(17)31-25)21-15(2)18(28)8-16-10-30-32-24(16)21/h5,8,10H,1,6-7,9,11-14H2,2-4H3,(H,30,32)
InChIKeyBUHODMVESHAXMU-UHFFFAOYSA-N
MW510.01 g/mol
LogP4.80
Rot. Bonds3

About 1-[7-[4-(5-chloro-6-methyl-1H-indazol-7-yl)-3-fluoro-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one

1-[7-[4-(5-chloro-6-methyl-1H-indazol-7-yl)-3-fluoro-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one (PubChem CID 167037140) has the molecular formula C27H29ClFN5O2 and a molecular weight of 510.01 g/mol. Its IUPAC name is 1-[7-[4-(5-chloro-6-methyl-1H-indazol-7-yl)-3-fluoro-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[7-[4-(5-chloro-6-methyl-1H-indazol-7-yl)-3-fluoro-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
PubChem CID167037140
Molecular FormulaC27H29ClFN5O2
Molecular Weight510.01 g/mol
Exact Mass509.20
IUPAC Name1-[7-[4-(5-chloro-6-methyl-1H-indazol-7-yl)-3-fluoro-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2(CCN(c3nc4c(c(-c5c(C)c(Cl)cc6cn[nH]c56)c3F)COC(C)(C)C4)C2)C1
InChIInChI=1S/C27H29ClFN5O2/c1-5-20(35)34-13-27(14-34)6-7-33(12-27)25-23(29)22(17-11-36-26(3,4)9-19(17)31-25)21-15(2)18(28)8-16-10-30-32-24(16)21/h5,8,10H,1,6-7,9,11-14H2,2-4H3,(H,30,32)
InChIKeyBUHODMVESHAXMU-UHFFFAOYSA-N
XLogP4.80
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.01
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[4-(5-chloro-6-methyl-1H-indazol-7-yl)-3-fluoro-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[7-[4-(5-chloro-6-methyl-1H-indazol-7-yl)-3-fluoro-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one (CID 167037140) is 1-[7-[4-(5-chloro-6-methyl-1H-indazol-7-yl)-3-fluoro-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[7-[4-(5-chloro-6-methyl-1H-indazol-7-yl)-3-fluoro-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[7-[4-(5-chloro-6-methyl-1H-indazol-7-yl)-3-fluoro-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one is C=CC(=O)N1CC2(CCN(c3nc4c(c(-c5c(C)c(Cl)cc6cn[nH]c56)c3F)COC(C)(C)C4)C2)C1.
What is the InChIKey of 1-[7-[4-(5-chloro-6-methyl-1H-indazol-7-yl)-3-fluoro-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?
The InChIKey is BUHODMVESHAXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClFN5O2/c1-5-20(35)34-13-27(14-34)6-7-33(12-27)25-23(29)22(17-11-36-26(3,4)9-19(17)31-25)21-15(2)18(28)8-16-10-30-32-24(16)21/h5,8,10H,1,6-7,9,11-14H2,2-4H3,(H,30,32).
What are the key properties of 1-[7-[4-(5-chloro-6-methyl-1H-indazol-7-yl)-3-fluoro-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?
1-[7-[4-(5-chloro-6-methyl-1H-indazol-7-yl)-3-fluoro-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one has a molecular weight of 510.01 g/mol, XLogP of 4.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[4-(5-chloro-6-methyl-1H-indazol-7-yl)-3-fluoro-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 167037140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).