tert-butyl N-[5-[[[3-cyano-1-[(3R)-3,6-dimethyl-5-methylsulfonyl-2,6-dihydro-1H-pyridin-3-yl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate

C26H35N7O5S — CID 134178051

IUPACtert-butyl N-[5-[[[3-cyano-1-[(3R)-3,6-dimethyl-5-methylsulfonyl-2,6-dihydro-1H-pyridin-3-yl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate
SMILESCc1cc(NC(=O)OC(C)(C)C)nc(C)c1CNC(=O)c1cn([C@]2(C)C=C(S(C)(=O)=O)C(C)NC2)nc1C#N
InChIInChI=1S/C26H35N7O5S/c1-15-9-22(31-24(35)38-25(4,5)6)30-16(2)18(15)12-28-23(34)19-13-33(32-20(19)11-27)26(7)10-21(39(8,36)37)17(3)29-14-26/h9-10,13,17,29H,12,14H2,1-8H3,(H,28,34)(H,30,31,35)/t17?,26-/m1/s1
InChIKeyONIWGARANUGPRG-XJCVEMOTSA-N
MW557.68 g/mol
LogP2.68
Rot. Bonds6

About tert-butyl N-[5-[[[3-cyano-1-[(3R)-3,6-dimethyl-5-methylsulfonyl-2,6-dihydro-1H-pyridin-3-yl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate

tert-butyl N-[5-[[[3-cyano-1-[(3R)-3,6-dimethyl-5-methylsulfonyl-2,6-dihydro-1H-pyridin-3-yl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate (PubChem CID 134178051) has the molecular formula C26H35N7O5S and a molecular weight of 557.68 g/mol. Its IUPAC name is tert-butyl N-[5-[[[3-cyano-1-[(3R)-3,6-dimethyl-5-methylsulfonyl-2,6-dihydro-1H-pyridin-3-yl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[[[3-cyano-1-[(3R)-3,6-dimethyl-5-methylsulfonyl-2,6-dihydro-1H-pyridin-3-yl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate
PubChem CID134178051
Molecular FormulaC26H35N7O5S
Molecular Weight557.68 g/mol
Exact Mass557.24
IUPAC Nametert-butyl N-[5-[[[3-cyano-1-[(3R)-3,6-dimethyl-5-methylsulfonyl-2,6-dihydro-1H-pyridin-3-yl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate
SMILESCc1cc(NC(=O)OC(C)(C)C)nc(C)c1CNC(=O)c1cn([C@]2(C)C=C(S(C)(=O)=O)C(C)NC2)nc1C#N
InChIInChI=1S/C26H35N7O5S/c1-15-9-22(31-24(35)38-25(4,5)6)30-16(2)18(15)12-28-23(34)19-13-33(32-20(19)11-27)26(7)10-21(39(8,36)37)17(3)29-14-26/h9-10,13,17,29H,12,14H2,1-8H3,(H,28,34)(H,30,31,35)/t17?,26-/m1/s1
InChIKeyONIWGARANUGPRG-XJCVEMOTSA-N
XLogP2.68
TPSA168.10 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.68
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[5-[[[3-cyano-1-[(3R)-3,6-dimethyl-5-methylsulfonyl-2,6-dihydro-1H-pyridin-3-yl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[[3-cyano-1-[(3R)-3,6-dimethyl-5-methylsulfonyl-2,6-dihydro-1H-pyridin-3-yl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[5-[[[3-cyano-1-[(3R)-3,6-dimethyl-5-methylsulfonyl-2,6-dihydro-1H-pyridin-3-yl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate (CID 134178051) is tert-butyl N-[5-[[[3-cyano-1-[(3R)-3,6-dimethyl-5-methylsulfonyl-2,6-dihydro-1H-pyridin-3-yl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[[[3-cyano-1-[(3R)-3,6-dimethyl-5-methylsulfonyl-2,6-dihydro-1H-pyridin-3-yl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[[[3-cyano-1-[(3R)-3,6-dimethyl-5-methylsulfonyl-2,6-dihydro-1H-pyridin-3-yl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate is Cc1cc(NC(=O)OC(C)(C)C)nc(C)c1CNC(=O)c1cn([C@]2(C)C=C(S(C)(=O)=O)C(C)NC2)nc1C#N.
What is the InChIKey of tert-butyl N-[5-[[[3-cyano-1-[(3R)-3,6-dimethyl-5-methylsulfonyl-2,6-dihydro-1H-pyridin-3-yl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate?
The InChIKey is ONIWGARANUGPRG-XJCVEMOTSA-N. The full InChI is InChI=1S/C26H35N7O5S/c1-15-9-22(31-24(35)38-25(4,5)6)30-16(2)18(15)12-28-23(34)19-13-33(32-20(19)11-27)26(7)10-21(39(8,36)37)17(3)29-14-26/h9-10,13,17,29H,12,14H2,1-8H3,(H,28,34)(H,30,31,35)/t17?,26-/m1/s1.
What are the key properties of tert-butyl N-[5-[[[3-cyano-1-[(3R)-3,6-dimethyl-5-methylsulfonyl-2,6-dihydro-1H-pyridin-3-yl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate?
tert-butyl N-[5-[[[3-cyano-1-[(3R)-3,6-dimethyl-5-methylsulfonyl-2,6-dihydro-1H-pyridin-3-yl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate has a molecular weight of 557.68 g/mol, XLogP of 2.68, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[[[3-cyano-1-[(3R)-3,6-dimethyl-5-methylsulfonyl-2,6-dihydro-1H-pyridin-3-yl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate is sourced from PubChem (CID 134178051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).