tert-butyl 4-(cyanomethyl)-4-[3-[4-(4,4-difluoropiperidine-1-carbonyl)-3-methylanilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate

C31H43F2N7O4 — CID 146012106

IUPACtert-butyl 4-(cyanomethyl)-4-[3-[4-(4,4-difluoropiperidine-1-carbonyl)-3-methylanilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
SMILESCc1cc(NC2NN(C3(CC#N)CCN(C(=O)OC(C)(C)C)CC3)C3CCNC(=O)C23)ccc1C(=O)N1CCC(F)(F)CC1
InChIInChI=1S/C31H43F2N7O4/c1-20-19-21(5-6-22(20)27(42)38-17-11-31(32,33)12-18-38)36-25-24-23(7-14-35-26(24)41)40(37-25)30(8-13-34)9-15-39(16-10-30)28(43)44-29(2,3)4/h5-6,19,23-25,36-37H,7-12,14-18H2,1-4H3,(H,35,41)
InChIKeyLIDWHPBOCHEANC-UHFFFAOYSA-N
MW615.73 g/mol
LogP3.61
Rot. Bonds5

About tert-butyl 4-(cyanomethyl)-4-[3-[4-(4,4-difluoropiperidine-1-carbonyl)-3-methylanilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate

tert-butyl 4-(cyanomethyl)-4-[3-[4-(4,4-difluoropiperidine-1-carbonyl)-3-methylanilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate (PubChem CID 146012106) has the molecular formula C31H43F2N7O4 and a molecular weight of 615.73 g/mol. Its IUPAC name is tert-butyl 4-(cyanomethyl)-4-[3-[4-(4,4-difluoropiperidine-1-carbonyl)-3-methylanilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(cyanomethyl)-4-[3-[4-(4,4-difluoropiperidine-1-carbonyl)-3-methylanilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
PubChem CID146012106
Molecular FormulaC31H43F2N7O4
Molecular Weight615.73 g/mol
Exact Mass615.33
IUPAC Nametert-butyl 4-(cyanomethyl)-4-[3-[4-(4,4-difluoropiperidine-1-carbonyl)-3-methylanilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
SMILESCc1cc(NC2NN(C3(CC#N)CCN(C(=O)OC(C)(C)C)CC3)C3CCNC(=O)C23)ccc1C(=O)N1CCC(F)(F)CC1
InChIInChI=1S/C31H43F2N7O4/c1-20-19-21(5-6-22(20)27(42)38-17-11-31(32,33)12-18-38)36-25-24-23(7-14-35-26(24)41)40(37-25)30(8-13-34)9-15-39(16-10-30)28(43)44-29(2,3)4/h5-6,19,23-25,36-37H,7-12,14-18H2,1-4H3,(H,35,41)
InChIKeyLIDWHPBOCHEANC-UHFFFAOYSA-N
XLogP3.61
TPSA130.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.73
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-(cyanomethyl)-4-[3-[4-(4,4-difluoropiperidine-1-carbonyl)-3-methylanilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(cyanomethyl)-4-[3-[4-(4,4-difluoropiperidine-1-carbonyl)-3-methylanilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(cyanomethyl)-4-[3-[4-(4,4-difluoropiperidine-1-carbonyl)-3-methylanilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate (CID 146012106) is tert-butyl 4-(cyanomethyl)-4-[3-[4-(4,4-difluoropiperidine-1-carbonyl)-3-methylanilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(cyanomethyl)-4-[3-[4-(4,4-difluoropiperidine-1-carbonyl)-3-methylanilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(cyanomethyl)-4-[3-[4-(4,4-difluoropiperidine-1-carbonyl)-3-methylanilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate is Cc1cc(NC2NN(C3(CC#N)CCN(C(=O)OC(C)(C)C)CC3)C3CCNC(=O)C23)ccc1C(=O)N1CCC(F)(F)CC1.
What is the InChIKey of tert-butyl 4-(cyanomethyl)-4-[3-[4-(4,4-difluoropiperidine-1-carbonyl)-3-methylanilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?
The InChIKey is LIDWHPBOCHEANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43F2N7O4/c1-20-19-21(5-6-22(20)27(42)38-17-11-31(32,33)12-18-38)36-25-24-23(7-14-35-26(24)41)40(37-25)30(8-13-34)9-15-39(16-10-30)28(43)44-29(2,3)4/h5-6,19,23-25,36-37H,7-12,14-18H2,1-4H3,(H,35,41).
What are the key properties of tert-butyl 4-(cyanomethyl)-4-[3-[4-(4,4-difluoropiperidine-1-carbonyl)-3-methylanilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?
tert-butyl 4-(cyanomethyl)-4-[3-[4-(4,4-difluoropiperidine-1-carbonyl)-3-methylanilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate has a molecular weight of 615.73 g/mol, XLogP of 3.61, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(cyanomethyl)-4-[3-[4-(4,4-difluoropiperidine-1-carbonyl)-3-methylanilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 146012106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).