9,33-difluoro-18-methyl-4-[2-[(8R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethyl]-24-methylidene-1,3,5,14,15,25-hexazahexacyclo[25.4.1.16,10.02,7.011,19.012,16]tritriaconta-2,4,6(33),7,9,11(19),12(16),13,17-nonaene

C39H49F2N7 — CID 170957496

IUPAC9,33-difluoro-18-methyl-4-[2-[(8R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethyl]-24-methylidene-1,3,5,14,15,25-hexazahexacyclo[25.4.1.16,10.02,7.011,19.012,16]tritriaconta-2,4,6(33),7,9,11(19),12(16),13,17-nonaene
SMILESC=C1CCCCc2c(C)cc3[nH]ncc3c2-c2c(F)cc3c(nc(CC[C@@]45CCCN4CC(C)C5)nc3c2F)N2CCCCC(CN1)C2
InChIInChI=1S/C39H49F2N7/c1-24-19-39(13-8-16-48(39)22-24)14-12-33-44-37-29-18-31(40)35(36(37)41)34-28(25(2)17-32-30(34)21-43-46-32)11-5-4-9-26(3)42-20-27-10-6-7-15-47(23-27)38(29)45-33/h17-18,21,24,27,42H,3-16,19-20,22-23H2,1-2H3,(H,43,46)/t24?,27?,39-/m1/s1
InChIKeySTDHHBULGYJXFV-PCKDKPBISA-N
MW653.87 g/mol
LogP8.00
Rot. Bonds3

About 9,33-difluoro-18-methyl-4-[2-[(8R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethyl]-24-methylidene-1,3,5,14,15,25-hexazahexacyclo[25.4.1.16,10.02,7.011,19.012,16]tritriaconta-2,4,6(33),7,9,11(19),12(16),13,17-nonaene

9,33-difluoro-18-methyl-4-[2-[(8R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethyl]-24-methylidene-1,3,5,14,15,25-hexazahexacyclo[25.4.1.16,10.02,7.011,19.012,16]tritriaconta-2,4,6(33),7,9,11(19),12(16),13,17-nonaene (PubChem CID 170957496) has the molecular formula C39H49F2N7 and a molecular weight of 653.87 g/mol. Its IUPAC name is 9,33-difluoro-18-methyl-4-[2-[(8R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethyl]-24-methylidene-1,3,5,14,15,25-hexazahexacyclo[25.4.1.16,10.02,7.011,19.012,16]tritriaconta-2,4,6(33),7,9,11(19),12(16),13,17-nonaene.

Molecular Properties

Compound Name9,33-difluoro-18-methyl-4-[2-[(8R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethyl]-24-methylidene-1,3,5,14,15,25-hexazahexacyclo[25.4.1.16,10.02,7.011,19.012,16]tritriaconta-2,4,6(33),7,9,11(19),12(16),13,17-nonaene
PubChem CID170957496
Molecular FormulaC39H49F2N7
Molecular Weight653.87 g/mol
Exact Mass653.40
IUPAC Name9,33-difluoro-18-methyl-4-[2-[(8R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethyl]-24-methylidene-1,3,5,14,15,25-hexazahexacyclo[25.4.1.16,10.02,7.011,19.012,16]tritriaconta-2,4,6(33),7,9,11(19),12(16),13,17-nonaene
SMILESC=C1CCCCc2c(C)cc3[nH]ncc3c2-c2c(F)cc3c(nc(CC[C@@]45CCCN4CC(C)C5)nc3c2F)N2CCCCC(CN1)C2
InChIInChI=1S/C39H49F2N7/c1-24-19-39(13-8-16-48(39)22-24)14-12-33-44-37-29-18-31(40)35(36(37)41)34-28(25(2)17-32-30(34)21-43-46-32)11-5-4-9-26(3)42-20-27-10-6-7-15-47(23-27)38(29)45-33/h17-18,21,24,27,42H,3-16,19-20,22-23H2,1-2H3,(H,43,46)/t24?,27?,39-/m1/s1
InChIKeySTDHHBULGYJXFV-PCKDKPBISA-N
XLogP8.00
TPSA72.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.87
LogP ≤ 58.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 9,33-difluoro-18-methyl-4-[2-[(8R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethyl]-24-methylidene-1,3,5,14,15,25-hexazahexacyclo[25.4.1.16,10.02,7.011,19.012,16]tritriaconta-2,4,6(33),7,9,11(19),12(16),13,17-nonaene with MolForge

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Related Compounds

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CID 44227273
N,N-dimethyl-2-[(3S,4R)-4-phenylpyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)quinazolin-4-amine
CID 68621678
US10087185, Example 61
CID 134452567
4-(azetidin-1-yl)-2-[(3S,4R)-4-(4-fluorophenyl)pyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)quinazoline
CID 71568134
N-[2-[(3S,4R)-4-(4-fluorophenyl)pyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine
CID 71568135
2-(2-(1H-imidazol-1-yl)-1-methyl-1H-indol-6-yl)-N-(3-fluoro-4-(1H-pyrazol-4-yl)phenyl) pyrimidin-4-amine
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US11168082, Cpd. No. 3
CID 146564931
6-(1H-indazol-6-yl)-2-methyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-amine
CID 70979180
6-(1H-indazol-5-yl)-2-methyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-amine
CID 127024233
US10071079, Example 364
CID 132272239
US10071079, Example 399
CID 132272276
5-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-propan-2-yl-1,3-dihydroisoindole-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 9,33-difluoro-18-methyl-4-[2-[(8R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethyl]-24-methylidene-1,3,5,14,15,25-hexazahexacyclo[25.4.1.16,10.02,7.011,19.012,16]tritriaconta-2,4,6(33),7,9,11(19),12(16),13,17-nonaene?
The IUPAC name of 9,33-difluoro-18-methyl-4-[2-[(8R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethyl]-24-methylidene-1,3,5,14,15,25-hexazahexacyclo[25.4.1.16,10.02,7.011,19.012,16]tritriaconta-2,4,6(33),7,9,11(19),12(16),13,17-nonaene (CID 170957496) is 9,33-difluoro-18-methyl-4-[2-[(8R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethyl]-24-methylidene-1,3,5,14,15,25-hexazahexacyclo[25.4.1.16,10.02,7.011,19.012,16]tritriaconta-2,4,6(33),7,9,11(19),12(16),13,17-nonaene.
What is the SMILES notation for 9,33-difluoro-18-methyl-4-[2-[(8R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethyl]-24-methylidene-1,3,5,14,15,25-hexazahexacyclo[25.4.1.16,10.02,7.011,19.012,16]tritriaconta-2,4,6(33),7,9,11(19),12(16),13,17-nonaene?
The canonical SMILES for 9,33-difluoro-18-methyl-4-[2-[(8R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethyl]-24-methylidene-1,3,5,14,15,25-hexazahexacyclo[25.4.1.16,10.02,7.011,19.012,16]tritriaconta-2,4,6(33),7,9,11(19),12(16),13,17-nonaene is C=C1CCCCc2c(C)cc3[nH]ncc3c2-c2c(F)cc3c(nc(CC[C@@]45CCCN4CC(C)C5)nc3c2F)N2CCCCC(CN1)C2.
What is the InChIKey of 9,33-difluoro-18-methyl-4-[2-[(8R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethyl]-24-methylidene-1,3,5,14,15,25-hexazahexacyclo[25.4.1.16,10.02,7.011,19.012,16]tritriaconta-2,4,6(33),7,9,11(19),12(16),13,17-nonaene?
The InChIKey is STDHHBULGYJXFV-PCKDKPBISA-N. The full InChI is InChI=1S/C39H49F2N7/c1-24-19-39(13-8-16-48(39)22-24)14-12-33-44-37-29-18-31(40)35(36(37)41)34-28(25(2)17-32-30(34)21-43-46-32)11-5-4-9-26(3)42-20-27-10-6-7-15-47(23-27)38(29)45-33/h17-18,21,24,27,42H,3-16,19-20,22-23H2,1-2H3,(H,43,46)/t24?,27?,39-/m1/s1.
What are the key properties of 9,33-difluoro-18-methyl-4-[2-[(8R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethyl]-24-methylidene-1,3,5,14,15,25-hexazahexacyclo[25.4.1.16,10.02,7.011,19.012,16]tritriaconta-2,4,6(33),7,9,11(19),12(16),13,17-nonaene?
9,33-difluoro-18-methyl-4-[2-[(8R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethyl]-24-methylidene-1,3,5,14,15,25-hexazahexacyclo[25.4.1.16,10.02,7.011,19.012,16]tritriaconta-2,4,6(33),7,9,11(19),12(16),13,17-nonaene has a molecular weight of 653.87 g/mol, XLogP of 8.00, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9,33-difluoro-18-methyl-4-[2-[(8R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethyl]-24-methylidene-1,3,5,14,15,25-hexazahexacyclo[25.4.1.16,10.02,7.011,19.012,16]tritriaconta-2,4,6(33),7,9,11(19),12(16),13,17-nonaene is sourced from PubChem (CID 170957496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).