tert-butyl (6R)-3-[4-(carbamoylamino)-2,5-difluorophenyl]-2-(2,6-diethylphenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

C29H35F2N5O3 — CID 139296396

IUPACtert-butyl (6R)-3-[4-(carbamoylamino)-2,5-difluorophenyl]-2-(2,6-diethylphenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(NC(N)=O)cc1F)CN(C(=O)OC(C)(C)C)[C@H](C)C2
InChIInChI=1S/C29H35F2N5O3/c1-7-17-10-9-11-18(8-2)25(17)36-26(19-13-22(31)24(14-21(19)30)33-27(32)37)20-15-35(16(3)12-23(20)34-36)28(38)39-29(4,5)6/h9-11,13-14,16H,7-8,12,15H2,1-6H3,(H3,32,33,37)/t16-/m1/s1
InChIKeyMWRHYIFNVJTJKT-MRXNPFEDSA-N
MW539.63 g/mol
LogP6.11
Rot. Bonds5

About tert-butyl (6R)-3-[4-(carbamoylamino)-2,5-difluorophenyl]-2-(2,6-diethylphenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

tert-butyl (6R)-3-[4-(carbamoylamino)-2,5-difluorophenyl]-2-(2,6-diethylphenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 139296396) has the molecular formula C29H35F2N5O3 and a molecular weight of 539.63 g/mol. Its IUPAC name is tert-butyl (6R)-3-[4-(carbamoylamino)-2,5-difluorophenyl]-2-(2,6-diethylphenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (6R)-3-[4-(carbamoylamino)-2,5-difluorophenyl]-2-(2,6-diethylphenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
PubChem CID139296396
Molecular FormulaC29H35F2N5O3
Molecular Weight539.63 g/mol
Exact Mass539.27
IUPAC Nametert-butyl (6R)-3-[4-(carbamoylamino)-2,5-difluorophenyl]-2-(2,6-diethylphenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(NC(N)=O)cc1F)CN(C(=O)OC(C)(C)C)[C@H](C)C2
InChIInChI=1S/C29H35F2N5O3/c1-7-17-10-9-11-18(8-2)25(17)36-26(19-13-22(31)24(14-21(19)30)33-27(32)37)20-15-35(16(3)12-23(20)34-36)28(38)39-29(4,5)6/h9-11,13-14,16H,7-8,12,15H2,1-6H3,(H3,32,33,37)/t16-/m1/s1
InChIKeyMWRHYIFNVJTJKT-MRXNPFEDSA-N
XLogP6.11
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.63
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl (6R)-3-[4-(carbamoylamino)-2,5-difluorophenyl]-2-(2,6-diethylphenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R)-3-[4-(carbamoylamino)-2,5-difluorophenyl]-2-(2,6-diethylphenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl (6R)-3-[4-(carbamoylamino)-2,5-difluorophenyl]-2-(2,6-diethylphenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (CID 139296396) is tert-butyl (6R)-3-[4-(carbamoylamino)-2,5-difluorophenyl]-2-(2,6-diethylphenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl (6R)-3-[4-(carbamoylamino)-2,5-difluorophenyl]-2-(2,6-diethylphenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl (6R)-3-[4-(carbamoylamino)-2,5-difluorophenyl]-2-(2,6-diethylphenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(NC(N)=O)cc1F)CN(C(=O)OC(C)(C)C)[C@H](C)C2.
What is the InChIKey of tert-butyl (6R)-3-[4-(carbamoylamino)-2,5-difluorophenyl]-2-(2,6-diethylphenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The InChIKey is MWRHYIFNVJTJKT-MRXNPFEDSA-N. The full InChI is InChI=1S/C29H35F2N5O3/c1-7-17-10-9-11-18(8-2)25(17)36-26(19-13-22(31)24(14-21(19)30)33-27(32)37)20-15-35(16(3)12-23(20)34-36)28(38)39-29(4,5)6/h9-11,13-14,16H,7-8,12,15H2,1-6H3,(H3,32,33,37)/t16-/m1/s1.
What are the key properties of tert-butyl (6R)-3-[4-(carbamoylamino)-2,5-difluorophenyl]-2-(2,6-diethylphenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
tert-butyl (6R)-3-[4-(carbamoylamino)-2,5-difluorophenyl]-2-(2,6-diethylphenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 539.63 g/mol, XLogP of 6.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6R)-3-[4-(carbamoylamino)-2,5-difluorophenyl]-2-(2,6-diethylphenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 139296396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).