N-tert-butyl-1-[4-[5-[[3-[5-[5-[[3,3-difluoro-5-[(2-methylpropan-2-yl)oxy]pentyl]amino]-2,5-dimethylhexan-2-yl]pyrazin-2-yl]oxycyclobutyl]amino]-2,5-dimethylhexan-2-yl]-3,4-dihydropyridin-2-yl]pyrrolidin-3-amine

C46H81F2N7O2 — CID 167181276

IUPACN-tert-butyl-1-[4-[5-[[3-[5-[5-[[3,3-difluoro-5-[(2-methylpropan-2-yl)oxy]pentyl]amino]-2,5-dimethylhexan-2-yl]pyrazin-2-yl]oxycyclobutyl]amino]-2,5-dimethylhexan-2-yl]-3,4-dihydropyridin-2-yl]pyrrolidin-3-amine
SMILESCC(C)(C)NC1CCN(C2=NC=CC(C(C)(C)CCC(C)(C)NC3CC(Oc4cnc(C(C)(C)CCC(C)(C)NCCC(F)(F)CCOC(C)(C)C)cn4)C3)C2)C1
InChIInChI=1S/C46H81F2N7O2/c1-40(2,3)53-34-16-25-55(32-34)38-27-33(15-23-49-38)42(7,8)17-20-45(13,14)54-35-28-36(29-35)57-39-31-50-37(30-51-39)43(9,10)18-19-44(11,12)52-24-21-46(47,48)22-26-56-41(4,5)6/h15,23,30-31,33-36,52-54H,16-22,24-29,32H2,1-14H3
InChIKeyBNFAIELHPCRQFH-UHFFFAOYSA-N
MW802.20 g/mol
LogP9.61
Rot. Bonds20

About N-tert-butyl-1-[4-[5-[[3-[5-[5-[[3,3-difluoro-5-[(2-methylpropan-2-yl)oxy]pentyl]amino]-2,5-dimethylhexan-2-yl]pyrazin-2-yl]oxycyclobutyl]amino]-2,5-dimethylhexan-2-yl]-3,4-dihydropyridin-2-yl]pyrrolidin-3-amine

N-tert-butyl-1-[4-[5-[[3-[5-[5-[[3,3-difluoro-5-[(2-methylpropan-2-yl)oxy]pentyl]amino]-2,5-dimethylhexan-2-yl]pyrazin-2-yl]oxycyclobutyl]amino]-2,5-dimethylhexan-2-yl]-3,4-dihydropyridin-2-yl]pyrrolidin-3-amine (PubChem CID 167181276) has the molecular formula C46H81F2N7O2 and a molecular weight of 802.20 g/mol. Its IUPAC name is N-tert-butyl-1-[4-[5-[[3-[5-[5-[[3,3-difluoro-5-[(2-methylpropan-2-yl)oxy]pentyl]amino]-2,5-dimethylhexan-2-yl]pyrazin-2-yl]oxycyclobutyl]amino]-2,5-dimethylhexan-2-yl]-3,4-dihydropyridin-2-yl]pyrrolidin-3-amine.

Molecular Properties

Compound NameN-tert-butyl-1-[4-[5-[[3-[5-[5-[[3,3-difluoro-5-[(2-methylpropan-2-yl)oxy]pentyl]amino]-2,5-dimethylhexan-2-yl]pyrazin-2-yl]oxycyclobutyl]amino]-2,5-dimethylhexan-2-yl]-3,4-dihydropyridin-2-yl]pyrrolidin-3-amine
PubChem CID167181276
Molecular FormulaC46H81F2N7O2
Molecular Weight802.20 g/mol
Exact Mass801.64
IUPAC NameN-tert-butyl-1-[4-[5-[[3-[5-[5-[[3,3-difluoro-5-[(2-methylpropan-2-yl)oxy]pentyl]amino]-2,5-dimethylhexan-2-yl]pyrazin-2-yl]oxycyclobutyl]amino]-2,5-dimethylhexan-2-yl]-3,4-dihydropyridin-2-yl]pyrrolidin-3-amine
SMILESCC(C)(C)NC1CCN(C2=NC=CC(C(C)(C)CCC(C)(C)NC3CC(Oc4cnc(C(C)(C)CCC(C)(C)NCCC(F)(F)CCOC(C)(C)C)cn4)C3)C2)C1
InChIInChI=1S/C46H81F2N7O2/c1-40(2,3)53-34-16-25-55(32-34)38-27-33(15-23-49-38)42(7,8)17-20-45(13,14)54-35-28-36(29-35)57-39-31-50-37(30-51-39)43(9,10)18-19-44(11,12)52-24-21-46(47,48)22-26-56-41(4,5)6/h15,23,30-31,33-36,52-54H,16-22,24-29,32H2,1-14H3
InChIKeyBNFAIELHPCRQFH-UHFFFAOYSA-N
XLogP9.61
TPSA95.93 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.20
LogP ≤ 59.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-tert-butyl-1-[4-[5-[[3-[5-[5-[[3,3-difluoro-5-[(2-methylpropan-2-yl)oxy]pentyl]amino]-2,5-dimethylhexan-2-yl]pyrazin-2-yl]oxycyclobutyl]amino]-2,5-dimethylhexan-2-yl]-3,4-dihydropyridin-2-yl]pyrrolidin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-[4-[5-[[3-[5-[5-[[3,3-difluoro-5-[(2-methylpropan-2-yl)oxy]pentyl]amino]-2,5-dimethylhexan-2-yl]pyrazin-2-yl]oxycyclobutyl]amino]-2,5-dimethylhexan-2-yl]-3,4-dihydropyridin-2-yl]pyrrolidin-3-amine?
The IUPAC name of N-tert-butyl-1-[4-[5-[[3-[5-[5-[[3,3-difluoro-5-[(2-methylpropan-2-yl)oxy]pentyl]amino]-2,5-dimethylhexan-2-yl]pyrazin-2-yl]oxycyclobutyl]amino]-2,5-dimethylhexan-2-yl]-3,4-dihydropyridin-2-yl]pyrrolidin-3-amine (CID 167181276) is N-tert-butyl-1-[4-[5-[[3-[5-[5-[[3,3-difluoro-5-[(2-methylpropan-2-yl)oxy]pentyl]amino]-2,5-dimethylhexan-2-yl]pyrazin-2-yl]oxycyclobutyl]amino]-2,5-dimethylhexan-2-yl]-3,4-dihydropyridin-2-yl]pyrrolidin-3-amine.
What is the SMILES notation for N-tert-butyl-1-[4-[5-[[3-[5-[5-[[3,3-difluoro-5-[(2-methylpropan-2-yl)oxy]pentyl]amino]-2,5-dimethylhexan-2-yl]pyrazin-2-yl]oxycyclobutyl]amino]-2,5-dimethylhexan-2-yl]-3,4-dihydropyridin-2-yl]pyrrolidin-3-amine?
The canonical SMILES for N-tert-butyl-1-[4-[5-[[3-[5-[5-[[3,3-difluoro-5-[(2-methylpropan-2-yl)oxy]pentyl]amino]-2,5-dimethylhexan-2-yl]pyrazin-2-yl]oxycyclobutyl]amino]-2,5-dimethylhexan-2-yl]-3,4-dihydropyridin-2-yl]pyrrolidin-3-amine is CC(C)(C)NC1CCN(C2=NC=CC(C(C)(C)CCC(C)(C)NC3CC(Oc4cnc(C(C)(C)CCC(C)(C)NCCC(F)(F)CCOC(C)(C)C)cn4)C3)C2)C1.
What is the InChIKey of N-tert-butyl-1-[4-[5-[[3-[5-[5-[[3,3-difluoro-5-[(2-methylpropan-2-yl)oxy]pentyl]amino]-2,5-dimethylhexan-2-yl]pyrazin-2-yl]oxycyclobutyl]amino]-2,5-dimethylhexan-2-yl]-3,4-dihydropyridin-2-yl]pyrrolidin-3-amine?
The InChIKey is BNFAIELHPCRQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H81F2N7O2/c1-40(2,3)53-34-16-25-55(32-34)38-27-33(15-23-49-38)42(7,8)17-20-45(13,14)54-35-28-36(29-35)57-39-31-50-37(30-51-39)43(9,10)18-19-44(11,12)52-24-21-46(47,48)22-26-56-41(4,5)6/h15,23,30-31,33-36,52-54H,16-22,24-29,32H2,1-14H3.
What are the key properties of N-tert-butyl-1-[4-[5-[[3-[5-[5-[[3,3-difluoro-5-[(2-methylpropan-2-yl)oxy]pentyl]amino]-2,5-dimethylhexan-2-yl]pyrazin-2-yl]oxycyclobutyl]amino]-2,5-dimethylhexan-2-yl]-3,4-dihydropyridin-2-yl]pyrrolidin-3-amine?
N-tert-butyl-1-[4-[5-[[3-[5-[5-[[3,3-difluoro-5-[(2-methylpropan-2-yl)oxy]pentyl]amino]-2,5-dimethylhexan-2-yl]pyrazin-2-yl]oxycyclobutyl]amino]-2,5-dimethylhexan-2-yl]-3,4-dihydropyridin-2-yl]pyrrolidin-3-amine has a molecular weight of 802.20 g/mol, XLogP of 9.61, 20 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-[4-[5-[[3-[5-[5-[[3,3-difluoro-5-[(2-methylpropan-2-yl)oxy]pentyl]amino]-2,5-dimethylhexan-2-yl]pyrazin-2-yl]oxycyclobutyl]amino]-2,5-dimethylhexan-2-yl]-3,4-dihydropyridin-2-yl]pyrrolidin-3-amine is sourced from PubChem (CID 167181276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).