4-[1-(difluoromethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(5,6-dimethyl-1H-indazol-4-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine

C31H36F2N8O — CID 176991810

IUPAC4-[1-(difluoromethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(5,6-dimethyl-1H-indazol-4-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine
SMILESCc1cc2[nH]ncc2c(-c2cc3nc(OCC45CCCN4CCC5)nc(N4CC5CCC(C(F)F)(C4)N5)c3cn2)c1C
InChIInChI=1S/C31H36F2N8O/c1-18-11-24-21(14-35-39-24)26(19(18)2)25-12-23-22(13-34-25)27(40-15-20-5-8-31(16-40,38-20)28(32)33)37-29(36-23)42-17-30-6-3-9-41(30)10-4-7-30/h11-14,20,28,38H,3-10,15-17H2,1-2H3,(H,35,39)
InChIKeyZQSVXUSARCOATG-UHFFFAOYSA-N
MW574.68 g/mol
LogP4.77
Rot. Bonds6

About 4-[1-(difluoromethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(5,6-dimethyl-1H-indazol-4-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine

4-[1-(difluoromethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(5,6-dimethyl-1H-indazol-4-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine (PubChem CID 176991810) has the molecular formula C31H36F2N8O and a molecular weight of 574.68 g/mol. Its IUPAC name is 4-[1-(difluoromethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(5,6-dimethyl-1H-indazol-4-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name4-[1-(difluoromethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(5,6-dimethyl-1H-indazol-4-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine
PubChem CID176991810
Molecular FormulaC31H36F2N8O
Molecular Weight574.68 g/mol
Exact Mass574.30
IUPAC Name4-[1-(difluoromethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(5,6-dimethyl-1H-indazol-4-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine
SMILESCc1cc2[nH]ncc2c(-c2cc3nc(OCC45CCCN4CCC5)nc(N4CC5CCC(C(F)F)(C4)N5)c3cn2)c1C
InChIInChI=1S/C31H36F2N8O/c1-18-11-24-21(14-35-39-24)26(19(18)2)25-12-23-22(13-34-25)27(40-15-20-5-8-31(16-40,38-20)28(32)33)37-29(36-23)42-17-30-6-3-9-41(30)10-4-7-30/h11-14,20,28,38H,3-10,15-17H2,1-2H3,(H,35,39)
InChIKeyZQSVXUSARCOATG-UHFFFAOYSA-N
XLogP4.77
TPSA95.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.68
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[1-(difluoromethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(5,6-dimethyl-1H-indazol-4-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine with MolForge

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Related Compounds

7-(5,6-dimethyl-1H-indazol-4-yl)-4-(1-ethenyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidine
CID 176992079
4-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine
CID 176992019
6-[6-chloro-4-[1-(difluoromethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 176992027
4-[7-(5,6-dimethyl-1H-indazol-4-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol
CID 164534702
4-[(1S,5S)-1-(2,2-difluoroethenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidine
CID 177213119
6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1S,5R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-[6-methyl-5-(trifluoromethoxy)-1H-indazol-4-yl]quinazoline
CID 171769981
6-[4-(1-ethenyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-4-fluoro-5-(trifluoromethyl)pyridin-2-amine
CID 176991993
7-[7-(5,6-dimethyl-1H-indazol-4-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2λ6-thia-1,3,7,10-tetrazaspiro[4.5]decane 2,2-dioxide
CID 164535167
1-[7-(5,6-dimethyl-1H-indazol-4-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
CID 164534479
30-fluoro-24-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9-methyl-5,6,16,21,23,25,29-heptazaheptacyclo[24.3.1.117,21.02,10.03,7.011,13.022,27]hentriaconta-1(29),2(10),3(7),4,8,22,24,26(30),27-nonaene
CID 177330375
4-[(1R,5R)-1-(2,2-difluoroethenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]quinazoline
CID 177213150
4-[(1R,5S)-1-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine
CID 175889260

Frequently Asked Questions

What is the IUPAC name of 4-[1-(difluoromethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(5,6-dimethyl-1H-indazol-4-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine?
The IUPAC name of 4-[1-(difluoromethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(5,6-dimethyl-1H-indazol-4-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine (CID 176991810) is 4-[1-(difluoromethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(5,6-dimethyl-1H-indazol-4-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine.
What is the SMILES notation for 4-[1-(difluoromethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(5,6-dimethyl-1H-indazol-4-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine?
The canonical SMILES for 4-[1-(difluoromethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(5,6-dimethyl-1H-indazol-4-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine is Cc1cc2[nH]ncc2c(-c2cc3nc(OCC45CCCN4CCC5)nc(N4CC5CCC(C(F)F)(C4)N5)c3cn2)c1C.
What is the InChIKey of 4-[1-(difluoromethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(5,6-dimethyl-1H-indazol-4-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine?
The InChIKey is ZQSVXUSARCOATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F2N8O/c1-18-11-24-21(14-35-39-24)26(19(18)2)25-12-23-22(13-34-25)27(40-15-20-5-8-31(16-40,38-20)28(32)33)37-29(36-23)42-17-30-6-3-9-41(30)10-4-7-30/h11-14,20,28,38H,3-10,15-17H2,1-2H3,(H,35,39).
What are the key properties of 4-[1-(difluoromethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(5,6-dimethyl-1H-indazol-4-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine?
4-[1-(difluoromethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(5,6-dimethyl-1H-indazol-4-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine has a molecular weight of 574.68 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(difluoromethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(5,6-dimethyl-1H-indazol-4-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 176991810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).