5-[2-[4-[2,4-difluoro-5-[(3S,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-8-amine

C27H28F3N9O2 — CID 146467708

IUPAC5-[2-[4-[2,4-difluoro-5-[(3S,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-8-amine
SMILESNc1nc2c(cnn2CCN2CCN(c3cc(O[C@H]4CNC[C@@H]4F)c(F)cc3F)CC2)c2cc(-c3ccco3)nn12
InChIInChI=1S/C27H28F3N9O2/c28-17-10-18(29)24(41-25-15-32-14-19(25)30)12-22(17)37-6-3-36(4-7-37)5-8-38-26-16(13-33-38)21-11-20(23-2-1-9-40-23)35-39(21)27(31)34-26/h1-2,9-13,19,25,32H,3-8,14-15H2,(H2,31,34)/t19-,25-/m0/s1
InChIKeyPIKCKHYJWOJKTK-DFBJGRDBSA-N
MW567.58 g/mol
LogP2.71
Rot. Bonds7

About 5-[2-[4-[2,4-difluoro-5-[(3S,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-8-amine

5-[2-[4-[2,4-difluoro-5-[(3S,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-8-amine (PubChem CID 146467708) has the molecular formula C27H28F3N9O2 and a molecular weight of 567.58 g/mol. Its IUPAC name is 5-[2-[4-[2,4-difluoro-5-[(3S,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-8-amine.

Molecular Properties

Compound Name5-[2-[4-[2,4-difluoro-5-[(3S,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-8-amine
PubChem CID146467708
Molecular FormulaC27H28F3N9O2
Molecular Weight567.58 g/mol
Exact Mass567.23
IUPAC Name5-[2-[4-[2,4-difluoro-5-[(3S,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-8-amine
SMILESNc1nc2c(cnn2CCN2CCN(c3cc(O[C@H]4CNC[C@@H]4F)c(F)cc3F)CC2)c2cc(-c3ccco3)nn12
InChIInChI=1S/C27H28F3N9O2/c28-17-10-18(29)24(41-25-15-32-14-19(25)30)12-22(17)37-6-3-36(4-7-37)5-8-38-26-16(13-33-38)21-11-20(23-2-1-9-40-23)35-39(21)27(31)34-26/h1-2,9-13,19,25,32H,3-8,14-15H2,(H2,31,34)/t19-,25-/m0/s1
InChIKeyPIKCKHYJWOJKTK-DFBJGRDBSA-N
XLogP2.71
TPSA114.91 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.58
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 5-[2-[4-[2,4-difluoro-5-[(3S,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-8-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[2,4-difluoro-5-[(3S,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-8-amine?
The IUPAC name of 5-[2-[4-[2,4-difluoro-5-[(3S,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-8-amine (CID 146467708) is 5-[2-[4-[2,4-difluoro-5-[(3S,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-8-amine.
What is the SMILES notation for 5-[2-[4-[2,4-difluoro-5-[(3S,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-8-amine?
The canonical SMILES for 5-[2-[4-[2,4-difluoro-5-[(3S,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-8-amine is Nc1nc2c(cnn2CCN2CCN(c3cc(O[C@H]4CNC[C@@H]4F)c(F)cc3F)CC2)c2cc(-c3ccco3)nn12.
What is the InChIKey of 5-[2-[4-[2,4-difluoro-5-[(3S,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-8-amine?
The InChIKey is PIKCKHYJWOJKTK-DFBJGRDBSA-N. The full InChI is InChI=1S/C27H28F3N9O2/c28-17-10-18(29)24(41-25-15-32-14-19(25)30)12-22(17)37-6-3-36(4-7-37)5-8-38-26-16(13-33-38)21-11-20(23-2-1-9-40-23)35-39(21)27(31)34-26/h1-2,9-13,19,25,32H,3-8,14-15H2,(H2,31,34)/t19-,25-/m0/s1.
What are the key properties of 5-[2-[4-[2,4-difluoro-5-[(3S,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-8-amine?
5-[2-[4-[2,4-difluoro-5-[(3S,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-8-amine has a molecular weight of 567.58 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[2,4-difluoro-5-[(3S,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-8-amine is sourced from PubChem (CID 146467708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).