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

C25H36F2N6O4S — CID 140672036

IUPAC2-[(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(C(C)(C(N)=O)C(C)(C)C)cc21
InChIInChI=1S/C25H36F2N6O4S/c1-15-21(14-32(30-15)23(26)27)38(36,37)33-12-16(11-31-7-6-18(34)13-31)8-19-20(33)9-17(10-29-19)25(5,22(28)35)24(2,3)4/h9-10,14,16,18,23,34H,6-8,11-13H2,1-5H3,(H2,28,35)/t16-,18-,25?/m1/s1
InChIKeyYSCOTCUAGCFBIR-PTIFZCBRSA-N
MW554.66 g/mol
LogP2.20
Rot. Bonds7

About 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

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 (PubChem CID 140672036) has the molecular formula C25H36F2N6O4S and a molecular weight of 554.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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 CID140672036
Molecular FormulaC25H36F2N6O4S
Molecular Weight554.66 g/mol
Exact Mass554.25
IUPAC Name2-[(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(C(C)(C(N)=O)C(C)(C)C)cc21
InChIInChI=1S/C25H36F2N6O4S/c1-15-21(14-32(30-15)23(26)27)38(36,37)33-12-16(11-31-7-6-18(34)13-31)8-19-20(33)9-17(10-29-19)25(5,22(28)35)24(2,3)4/h9-10,14,16,18,23,34H,6-8,11-13H2,1-5H3,(H2,28,35)/t16-,18-,25?/m1/s1
InChIKeyYSCOTCUAGCFBIR-PTIFZCBRSA-N
XLogP2.20
TPSA134.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.66
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nn(C(F)F)cc1S(=O)(=O)N1C[C@@H](CN2CC[C@@H](O)C2)Cc2ncc(C(C)(C(N)=O)C(C)(C)C)cc21.
What is the InChIKey of 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?
The InChIKey is YSCOTCUAGCFBIR-PTIFZCBRSA-N. The full InChI is InChI=1S/C25H36F2N6O4S/c1-15-21(14-32(30-15)23(26)27)38(36,37)33-12-16(11-31-7-6-18(34)13-31)8-19-20(33)9-17(10-29-19)25(5,22(28)35)24(2,3)4/h9-10,14,16,18,23,34H,6-8,11-13H2,1-5H3,(H2,28,35)/t16-,18-,25?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 554.66 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140672036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).