2,2-dimethylpropyl N-[(7R)-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate

C24H34F2N6O5S — CID 118187204

IUPAC2,2-dimethylpropyl N-[(7R)-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate
SMILESCc1nn(C(F)F)cc1S(=O)(=O)N1C[C@@H](CN2CC[C@@H](O)C2)Cc2ncc(NC(=O)OCC(C)(C)C)cc21
InChIInChI=1S/C24H34F2N6O5S/c1-15-21(13-31(29-15)22(25)26)38(35,36)32-11-16(10-30-6-5-18(33)12-30)7-19-20(32)8-17(9-27-19)28-23(34)37-14-24(2,3)4/h8-9,13,16,18,22,33H,5-7,10-12,14H2,1-4H3,(H,28,34)/t16-,18-/m1/s1
InChIKeyKQKKIPKELULRDG-SJLPKXTDSA-N
MW556.64 g/mol
LogP3.01
Rot. Bonds7

About 2,2-dimethylpropyl N-[(7R)-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate

2,2-dimethylpropyl N-[(7R)-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate (PubChem CID 118187204) has the molecular formula C24H34F2N6O5S and a molecular weight of 556.64 g/mol. Its IUPAC name is 2,2-dimethylpropyl N-[(7R)-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate.

Molecular Properties

Compound Name2,2-dimethylpropyl N-[(7R)-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate
PubChem CID118187204
Molecular FormulaC24H34F2N6O5S
Molecular Weight556.64 g/mol
Exact Mass556.23
IUPAC Name2,2-dimethylpropyl N-[(7R)-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate
SMILESCc1nn(C(F)F)cc1S(=O)(=O)N1C[C@@H](CN2CC[C@@H](O)C2)Cc2ncc(NC(=O)OCC(C)(C)C)cc21
InChIInChI=1S/C24H34F2N6O5S/c1-15-21(13-31(29-15)22(25)26)38(35,36)32-11-16(10-30-6-5-18(33)12-30)7-19-20(32)8-17(9-27-19)28-23(34)37-14-24(2,3)4/h8-9,13,16,18,22,33H,5-7,10-12,14H2,1-4H3,(H,28,34)/t16-,18-/m1/s1
InChIKeyKQKKIPKELULRDG-SJLPKXTDSA-N
XLogP3.01
TPSA129.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.64
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2,2-dimethylpropyl N-[(7R)-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate with MolForge

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Related Compounds

2-[(7R)-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-7,8-dihydro-6H-1,5-naphthyridin-3-yl]-2,3,3-trimethylbutanamide
CID 140672036
(2S)-N-[(7R)-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-7-(hydroxymethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]-2,3,3-trimethylbutanamide
CID 118022048
benzyl N-[5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate
CID 118186256
2,2-dimethylpropyl N-[5-(4-fluorophenyl)sulfonyl-7-(2-oxopyrrolidin-1-yl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate
CID 118187614
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[5-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-7-(ethylsulfonylmethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate
CID 123777610
2,2,2-trifluoroethyl N-[(2S)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2-[(1-hydroxyethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 144872937
(2R)-3-[(2S)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoic acid
CID 118192080
tert-butyl N-[(2S)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2-(1,2-dihydrotriazol-3-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;molecular hydrogen
CID 144873458
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-2-[(1R)-1-acetamidoethyl]-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 118180877
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-2-[(1S)-1-acetamidoethyl]-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 118180879
propanoic acid;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[5-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate
CID 144873520
acetylene;N-methylcyclopropanecarboxamide;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(3R)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 144872915

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl N-[(7R)-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate?
The IUPAC name of 2,2-dimethylpropyl N-[(7R)-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate (CID 118187204) is 2,2-dimethylpropyl N-[(7R)-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate.
What is the SMILES notation for 2,2-dimethylpropyl N-[(7R)-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate?
The canonical SMILES for 2,2-dimethylpropyl N-[(7R)-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate is Cc1nn(C(F)F)cc1S(=O)(=O)N1C[C@@H](CN2CC[C@@H](O)C2)Cc2ncc(NC(=O)OCC(C)(C)C)cc21.
What is the InChIKey of 2,2-dimethylpropyl N-[(7R)-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate?
The InChIKey is KQKKIPKELULRDG-SJLPKXTDSA-N. The full InChI is InChI=1S/C24H34F2N6O5S/c1-15-21(13-31(29-15)22(25)26)38(35,36)32-11-16(10-30-6-5-18(33)12-30)7-19-20(32)8-17(9-27-19)28-23(34)37-14-24(2,3)4/h8-9,13,16,18,22,33H,5-7,10-12,14H2,1-4H3,(H,28,34)/t16-,18-/m1/s1.
What are the key properties of 2,2-dimethylpropyl N-[(7R)-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate?
2,2-dimethylpropyl N-[(7R)-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate has a molecular weight of 556.64 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl N-[(7R)-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate is sourced from PubChem (CID 118187204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).