tert-butyl 5-[[(2R,4R)-1-[1-[4-(difluoromethoxy)phenyl]-4,4-difluorocyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate

C30H32F5N5O5 — CID 142504072

IUPACtert-butyl 5-[[(2R,4R)-1-[1-[4-(difluoromethoxy)phenyl]-4,4-difluorocyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ncc2nc(NC(=O)[C@H]3C[C@@H](F)CN3C(=O)C3(c4ccc(OC(F)F)cc4)CCC(F)(F)CC3)ccc21
InChIInChI=1S/C30H32F5N5O5/c1-28(2,3)45-27(43)40-21-8-9-23(37-20(21)15-36-40)38-24(41)22-14-18(31)16-39(22)25(42)29(10-12-30(34,35)13-11-29)17-4-6-19(7-5-17)44-26(32)33/h4-9,15,18,22,26H,10-14,16H2,1-3H3,(H,37,38,41)/t18-,22-/m1/s1
InChIKeyKCPDCSARBUUOGU-XMSQKQJNSA-N
MW637.61 g/mol
LogP5.84
Rot. Bonds6

About tert-butyl 5-[[(2R,4R)-1-[1-[4-(difluoromethoxy)phenyl]-4,4-difluorocyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate

tert-butyl 5-[[(2R,4R)-1-[1-[4-(difluoromethoxy)phenyl]-4,4-difluorocyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate (PubChem CID 142504072) has the molecular formula C30H32F5N5O5 and a molecular weight of 637.61 g/mol. Its IUPAC name is tert-butyl 5-[[(2R,4R)-1-[1-[4-(difluoromethoxy)phenyl]-4,4-difluorocyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[[(2R,4R)-1-[1-[4-(difluoromethoxy)phenyl]-4,4-difluorocyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate
PubChem CID142504072
Molecular FormulaC30H32F5N5O5
Molecular Weight637.61 g/mol
Exact Mass637.23
IUPAC Nametert-butyl 5-[[(2R,4R)-1-[1-[4-(difluoromethoxy)phenyl]-4,4-difluorocyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ncc2nc(NC(=O)[C@H]3C[C@@H](F)CN3C(=O)C3(c4ccc(OC(F)F)cc4)CCC(F)(F)CC3)ccc21
InChIInChI=1S/C30H32F5N5O5/c1-28(2,3)45-27(43)40-21-8-9-23(37-20(21)15-36-40)38-24(41)22-14-18(31)16-39(22)25(42)29(10-12-30(34,35)13-11-29)17-4-6-19(7-5-17)44-26(32)33/h4-9,15,18,22,26H,10-14,16H2,1-3H3,(H,37,38,41)/t18-,22-/m1/s1
InChIKeyKCPDCSARBUUOGU-XMSQKQJNSA-N
XLogP5.84
TPSA115.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.61
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 5-[[(2R,4R)-1-[1-[4-(difluoromethoxy)phenyl]-4,4-difluorocyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[(2R,4R)-1-[1-[4-(difluoromethoxy)phenyl]-4,4-difluorocyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-[[(2R,4R)-1-[1-[4-(difluoromethoxy)phenyl]-4,4-difluorocyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate (CID 142504072) is tert-butyl 5-[[(2R,4R)-1-[1-[4-(difluoromethoxy)phenyl]-4,4-difluorocyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[[(2R,4R)-1-[1-[4-(difluoromethoxy)phenyl]-4,4-difluorocyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-[[(2R,4R)-1-[1-[4-(difluoromethoxy)phenyl]-4,4-difluorocyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate is CC(C)(C)OC(=O)n1ncc2nc(NC(=O)[C@H]3C[C@@H](F)CN3C(=O)C3(c4ccc(OC(F)F)cc4)CCC(F)(F)CC3)ccc21.
What is the InChIKey of tert-butyl 5-[[(2R,4R)-1-[1-[4-(difluoromethoxy)phenyl]-4,4-difluorocyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate?
The InChIKey is KCPDCSARBUUOGU-XMSQKQJNSA-N. The full InChI is InChI=1S/C30H32F5N5O5/c1-28(2,3)45-27(43)40-21-8-9-23(37-20(21)15-36-40)38-24(41)22-14-18(31)16-39(22)25(42)29(10-12-30(34,35)13-11-29)17-4-6-19(7-5-17)44-26(32)33/h4-9,15,18,22,26H,10-14,16H2,1-3H3,(H,37,38,41)/t18-,22-/m1/s1.
What are the key properties of tert-butyl 5-[[(2R,4R)-1-[1-[4-(difluoromethoxy)phenyl]-4,4-difluorocyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate?
tert-butyl 5-[[(2R,4R)-1-[1-[4-(difluoromethoxy)phenyl]-4,4-difluorocyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate has a molecular weight of 637.61 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[(2R,4R)-1-[1-[4-(difluoromethoxy)phenyl]-4,4-difluorocyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate is sourced from PubChem (CID 142504072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).