(2S)-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]-2,3,3-trimethylbutanamide

C25H36F2N6O4S — CID 118022807

IUPAC(2S)-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]-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-SZVBFZGTSA-N
MW554.66 g/mol
LogP3.04
Rot. Bonds7

About (2S)-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]-2,3,3-trimethylbutanamide

(2S)-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]-2,3,3-trimethylbutanamide (PubChem CID 118022807) has the molecular formula C25H36F2N6O4S and a molecular weight of 554.66 g/mol. Its IUPAC name is (2S)-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]-2,3,3-trimethylbutanamide.

Molecular Properties

Compound Name(2S)-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]-2,3,3-trimethylbutanamide
PubChem CID118022807
Molecular FormulaC25H36F2N6O4S
Molecular Weight554.66 g/mol
Exact Mass554.25
IUPAC Name(2S)-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]-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-SZVBFZGTSA-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

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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-[[(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-[(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 118022807) is (2S)-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]-2,3,3-trimethylbutanamide.
What is the SMILES notation for (2S)-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]-2,3,3-trimethylbutanamide?
The canonical SMILES for (2S)-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]-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-[(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?
The InChIKey is SUVVHNSNWRBFIJ-SZVBFZGTSA-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-[(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?
(2S)-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]-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-[(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 is sourced from PubChem (CID 118022807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).