(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

C21H29F2N5O4S — CID 118022048

IUPAC(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
SMILESCc1nn(C(F)F)cc1S(=O)(=O)N1C[C@H](CO)Cc2ncc(NC(=O)[C@@H](C)C(C)(C)C)cc21
InChIInChI=1S/C21H29F2N5O4S/c1-12(21(3,4)5)19(30)25-15-7-17-16(24-8-15)6-14(11-29)9-28(17)33(31,32)18-10-27(20(22)23)26-13(18)2/h7-8,10,12,14,20,29H,6,9,11H2,1-5H3,(H,25,30)/t12-,14-/m1/s1
InChIKeyYHSYFKUIXIFNDB-TZMCWYRMSA-N
MW485.56 g/mol
LogP2.96
Rot. Bonds6

About (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

(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 (PubChem CID 118022048) has the molecular formula C21H29F2N5O4S and a molecular weight of 485.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118022048
Molecular FormulaC21H29F2N5O4S
Molecular Weight485.56 g/mol
Exact Mass485.19
IUPAC Name(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
SMILESCc1nn(C(F)F)cc1S(=O)(=O)N1C[C@H](CO)Cc2ncc(NC(=O)[C@@H](C)C(C)(C)C)cc21
InChIInChI=1S/C21H29F2N5O4S/c1-12(21(3,4)5)19(30)25-15-7-17-16(24-8-15)6-14(11-29)9-28(17)33(31,32)18-10-27(20(22)23)26-13(18)2/h7-8,10,12,14,20,29H,6,9,11H2,1-5H3,(H,25,30)/t12-,14-/m1/s1
InChIKeyYHSYFKUIXIFNDB-TZMCWYRMSA-N
XLogP2.96
TPSA117.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nn(C(F)F)cc1S(=O)(=O)N1C[C@H](CO)Cc2ncc(NC(=O)[C@@H](C)C(C)(C)C)cc21.
What is the InChIKey of (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?
The InChIKey is YHSYFKUIXIFNDB-TZMCWYRMSA-N. The full InChI is InChI=1S/C21H29F2N5O4S/c1-12(21(3,4)5)19(30)25-15-7-17-16(24-8-15)6-14(11-29)9-28(17)33(31,32)18-10-27(20(22)23)26-13(18)2/h7-8,10,12,14,20,29H,6,9,11H2,1-5H3,(H,25,30)/t12-,14-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 485.56 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 118022048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).