(2S)-N-[(7S)-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

C25H36F2N6O4S — CID 118022665

IUPAC(2S)-N-[(7S)-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
SMILESCc1nn(C(F)F)cc1S(=O)(=O)N1C[C@H](CN2CC[C@@H](O)C2)Cc2ncc(NC(=O)[C@@H](C)C(C)(C)C)cc21
InChIInChI=1S/C25H36F2N6O4S/c1-15(25(3,4)5)23(35)29-18-9-21-20(28-10-18)8-17(11-31-7-6-19(34)13-31)12-33(21)38(36,37)22-14-32(24(26)27)30-16(22)2/h9-10,14-15,17,19,24,34H,6-8,11-13H2,1-5H3,(H,29,35)/t15-,17+,19-/m1/s1
InChIKeySUVVHNSNWRBFIJ-HHXXYDBFSA-N
MW554.66 g/mol
LogP3.04
Rot. Bonds7

About (2S)-N-[(7S)-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

(2S)-N-[(7S)-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 (PubChem CID 118022665) has the molecular formula C25H36F2N6O4S and a molecular weight of 554.66 g/mol. Its IUPAC name is (2S)-N-[(7S)-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.

Molecular Properties

Compound Name(2S)-N-[(7S)-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
PubChem CID118022665
Molecular FormulaC25H36F2N6O4S
Molecular Weight554.66 g/mol
Exact Mass554.25
IUPAC Name(2S)-N-[(7S)-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
SMILESCc1nn(C(F)F)cc1S(=O)(=O)N1C[C@H](CN2CC[C@@H](O)C2)Cc2ncc(NC(=O)[C@@H](C)C(C)(C)C)cc21
InChIInChI=1S/C25H36F2N6O4S/c1-15(25(3,4)5)23(35)29-18-9-21-20(28-10-18)8-17(11-31-7-6-19(34)13-31)12-33(21)38(36,37)22-14-32(24(26)27)30-16(22)2/h9-10,14-15,17,19,24,34H,6-8,11-13H2,1-5H3,(H,29,35)/t15-,17+,19-/m1/s1
InChIKeySUVVHNSNWRBFIJ-HHXXYDBFSA-N
XLogP3.04
TPSA120.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.66
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-N-[(7S)-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 with MolForge

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Related Compounds

Synthesis of (S)-N-((R)-5-((1-(difluoromethyl)-3-methyl-1H-pyrazol-4-yl)sulfonyl)-7-(((R)-3-hydroxypyrrolidin-1-yl)methyl)-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)-2,3,3-trimethylbutanamide
CID 118022807
(R)-neopentyl (5-((1-(difluoromethyl)-3-methyl-1H-pyrazol-4-yl)sulfonyl)-7-(hydroxymethyl)-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)carbamate
CID 118187425
(S)-neopentyl (5-((1-(difluoromethyl)-3-methyl-1H-pyrazol-4-yl)sulfonyl)-7-(hydroxymethyl)-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)carbamate
CID 122633114
((S)-5-((1-(difluoromethyl)-3-methyl-1H-pyrazol-4-yl)sulfonyl)-7-(((R)-3-hydroxypyrrolidin-1-yl)methyl)-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)carbamate
CID 139267876
US10221146, Example 80
CID 139269164
(S)-N-((R)-5-((1-(difluoromethyl)-3-methyl-1H-pyrazol-4-yl)sulfonyl)-7-(hydroxymethyl)-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)-2,3,3-trimethylbutanamide
CID 118022048
(3S)-1-[5-[[(4aS)-4a-ethyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]sulfonyl]-3-pyridinyl]pyrrolidin-3-ol
CID 70645441
(3R)-1-[5-[[(4aS)-4a-ethyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]sulfonyl]-3-pyridinyl]pyrrolidin-3-ol
CID 70645444
[7-amino-1-(1-difluoromethyl-3-methyl-1H-pyrazole-4-sulfonyl)-1,2,3,4-tetrahydro-[1,5]naphthyridin-3-yl]-methanol
CID 90011721
[(7S)-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamic acid
CID 90012169
[5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-7-[(3-hydroxypyrrolidin-1-yl)methyl]-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamic acid
CID 90012171
[5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-7-(hydroxymethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamic acid
CID 90012465

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(7S)-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?
The IUPAC name of (2S)-N-[(7S)-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 118022665) is (2S)-N-[(7S)-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.
What is the SMILES notation for (2S)-N-[(7S)-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?
The canonical SMILES for (2S)-N-[(7S)-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 is Cc1nn(C(F)F)cc1S(=O)(=O)N1C[C@H](CN2CC[C@@H](O)C2)Cc2ncc(NC(=O)[C@@H](C)C(C)(C)C)cc21.
What is the InChIKey of (2S)-N-[(7S)-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?
The InChIKey is SUVVHNSNWRBFIJ-HHXXYDBFSA-N. The full InChI is InChI=1S/C25H36F2N6O4S/c1-15(25(3,4)5)23(35)29-18-9-21-20(28-10-18)8-17(11-31-7-6-19(34)13-31)12-33(21)38(36,37)22-14-32(24(26)27)30-16(22)2/h9-10,14-15,17,19,24,34H,6-8,11-13H2,1-5H3,(H,29,35)/t15-,17+,19-/m1/s1.
What are the key properties of (2S)-N-[(7S)-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?
(2S)-N-[(7S)-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 has a molecular weight of 554.66 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(7S)-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 is sourced from PubChem (CID 118022665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).