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]-3-fluorophenyl]piperazine-1-carboxylate

C29H38F3N7O3 — CID 154584131

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]-3-fluorophenyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2ccc(C(=O)NC3NNC4CNC(c5c(F)cc(CNC(C)C)cc5F)CC43)c(F)c2)CC1
InChIInChI=1S/C29H38F3N7O3/c1-16(2)33-14-17-10-22(31)26(23(32)11-17)24-13-20-25(15-34-24)36-37-27(20)35-28(40)19-5-4-18(12-21(19)30)38-6-8-39(9-7-38)29(41)42-3/h4-5,10-12,16,20,24-25,27,33-34,36-37H,6-9,13-15H2,1-3H3,(H,35,40)
InChIKeyHZSLYGQWJPSKBR-UHFFFAOYSA-N
MW589.66 g/mol
LogP2.37
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]-3-fluorophenyl]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]-3-fluorophenyl]piperazine-1-carboxylate (PubChem CID 154584131) has the molecular formula C29H38F3N7O3 and a molecular weight of 589.66 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]-3-fluorophenyl]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]-3-fluorophenyl]piperazine-1-carboxylate
PubChem CID154584131
Molecular FormulaC29H38F3N7O3
Molecular Weight589.66 g/mol
Exact Mass589.30
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]-3-fluorophenyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2ccc(C(=O)NC3NNC4CNC(c5c(F)cc(CNC(C)C)cc5F)CC43)c(F)c2)CC1
InChIInChI=1S/C29H38F3N7O3/c1-16(2)33-14-17-10-22(31)26(23(32)11-17)24-13-20-25(15-34-24)36-37-27(20)35-28(40)19-5-4-18(12-21(19)30)38-6-8-39(9-7-38)29(41)42-3/h4-5,10-12,16,20,24-25,27,33-34,36-37H,6-9,13-15H2,1-3H3,(H,35,40)
InChIKeyHZSLYGQWJPSKBR-UHFFFAOYSA-N
XLogP2.37
TPSA110.00 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.66
LogP ≤ 52.37
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]-3-fluorophenyl]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]-3-fluorophenyl]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]-3-fluorophenyl]piperazine-1-carboxylate (CID 154584131) 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]-3-fluorophenyl]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]-3-fluorophenyl]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]-3-fluorophenyl]piperazine-1-carboxylate is COC(=O)N1CCN(c2ccc(C(=O)NC3NNC4CNC(c5c(F)cc(CNC(C)C)cc5F)CC43)c(F)c2)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]-3-fluorophenyl]piperazine-1-carboxylate?
The InChIKey is HZSLYGQWJPSKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F3N7O3/c1-16(2)33-14-17-10-22(31)26(23(32)11-17)24-13-20-25(15-34-24)36-37-27(20)35-28(40)19-5-4-18(12-21(19)30)38-6-8-39(9-7-38)29(41)42-3/h4-5,10-12,16,20,24-25,27,33-34,36-37H,6-9,13-15H2,1-3H3,(H,35,40).
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]-3-fluorophenyl]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]-3-fluorophenyl]piperazine-1-carboxylate has a molecular weight of 589.66 g/mol, XLogP of 2.37, 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]-3-fluorophenyl]piperazine-1-carboxylate is sourced from PubChem (CID 154584131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).