methyl 4-[4-[[5-[2,6-difluoro-4-[(propan-2-ylamino)methyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]carbamoyl]phenyl]piperazine-1-carboxylate

C29H39F2N7O3 — CID 154584130

IUPACmethyl 4-[4-[[5-[2,6-difluoro-4-[(propan-2-ylamino)methyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]carbamoyl]phenyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2ccc(C(=O)NC3NNC4CNC(c5c(F)cc(CNC(C)C)cc5F)CC43)cc2)CC1
InChIInChI=1S/C29H39F2N7O3/c1-17(2)32-15-18-12-22(30)26(23(31)13-18)24-14-21-25(16-33-24)35-36-27(21)34-28(39)19-4-6-20(7-5-19)37-8-10-38(11-9-37)29(40)41-3/h4-7,12-13,17,21,24-25,27,32-33,35-36H,8-11,14-16H2,1-3H3,(H,34,39)
InChIKeyZWTUEWAORVGWDJ-UHFFFAOYSA-N
MW571.67 g/mol
LogP2.23
Rot. Bonds7

About methyl 4-[4-[[5-[2,6-difluoro-4-[(propan-2-ylamino)methyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]carbamoyl]phenyl]piperazine-1-carboxylate

methyl 4-[4-[[5-[2,6-difluoro-4-[(propan-2-ylamino)methyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]carbamoyl]phenyl]piperazine-1-carboxylate (PubChem CID 154584130) has the molecular formula C29H39F2N7O3 and a molecular weight of 571.67 g/mol. Its IUPAC name is methyl 4-[4-[[5-[2,6-difluoro-4-[(propan-2-ylamino)methyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]carbamoyl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-[[5-[2,6-difluoro-4-[(propan-2-ylamino)methyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]carbamoyl]phenyl]piperazine-1-carboxylate
PubChem CID154584130
Molecular FormulaC29H39F2N7O3
Molecular Weight571.67 g/mol
Exact Mass571.31
IUPAC Namemethyl 4-[4-[[5-[2,6-difluoro-4-[(propan-2-ylamino)methyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]carbamoyl]phenyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2ccc(C(=O)NC3NNC4CNC(c5c(F)cc(CNC(C)C)cc5F)CC43)cc2)CC1
InChIInChI=1S/C29H39F2N7O3/c1-17(2)32-15-18-12-22(30)26(23(31)13-18)24-14-21-25(16-33-24)35-36-27(21)34-28(39)19-4-6-20(7-5-19)37-8-10-38(11-9-37)29(40)41-3/h4-7,12-13,17,21,24-25,27,32-33,35-36H,8-11,14-16H2,1-3H3,(H,34,39)
InChIKeyZWTUEWAORVGWDJ-UHFFFAOYSA-N
XLogP2.23
TPSA110.00 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.67
LogP ≤ 52.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze methyl 4-[4-[[5-[2,6-difluoro-4-[(propan-2-ylamino)methyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]carbamoyl]phenyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[5-[2,6-difluoro-4-[(propan-2-ylamino)methyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]carbamoyl]phenyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[4-[[5-[2,6-difluoro-4-[(propan-2-ylamino)methyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]carbamoyl]phenyl]piperazine-1-carboxylate (CID 154584130) is methyl 4-[4-[[5-[2,6-difluoro-4-[(propan-2-ylamino)methyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]carbamoyl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[4-[[5-[2,6-difluoro-4-[(propan-2-ylamino)methyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]carbamoyl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[4-[[5-[2,6-difluoro-4-[(propan-2-ylamino)methyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]carbamoyl]phenyl]piperazine-1-carboxylate is COC(=O)N1CCN(c2ccc(C(=O)NC3NNC4CNC(c5c(F)cc(CNC(C)C)cc5F)CC43)cc2)CC1.
What is the InChIKey of methyl 4-[4-[[5-[2,6-difluoro-4-[(propan-2-ylamino)methyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]carbamoyl]phenyl]piperazine-1-carboxylate?
The InChIKey is ZWTUEWAORVGWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39F2N7O3/c1-17(2)32-15-18-12-22(30)26(23(31)13-18)24-14-21-25(16-33-24)35-36-27(21)34-28(39)19-4-6-20(7-5-19)37-8-10-38(11-9-37)29(40)41-3/h4-7,12-13,17,21,24-25,27,32-33,35-36H,8-11,14-16H2,1-3H3,(H,34,39).
What are the key properties of methyl 4-[4-[[5-[2,6-difluoro-4-[(propan-2-ylamino)methyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]carbamoyl]phenyl]piperazine-1-carboxylate?
methyl 4-[4-[[5-[2,6-difluoro-4-[(propan-2-ylamino)methyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]carbamoyl]phenyl]piperazine-1-carboxylate has a molecular weight of 571.67 g/mol, XLogP of 2.23, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[[5-[2,6-difluoro-4-[(propan-2-ylamino)methyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]carbamoyl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 154584130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).