(4S)-4-[4-(difluoromethoxy)-3-methoxyphenyl]-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione

C17H19F2N3O4 — CID 95390815

IUPAC(4S)-4-[4-(difluoromethoxy)-3-methoxyphenyl]-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
SMILESCOc1cc([C@@H]2CC(=O)Nc3c2c(=O)[nH]n3C(C)C)ccc1OC(F)F
InChIInChI=1S/C17H19F2N3O4/c1-8(2)22-15-14(16(24)21-22)10(7-13(23)20-15)9-4-5-11(26-17(18)19)12(6-9)25-3/h4-6,8,10,17H,7H2,1-3H3,(H,20,23)(H,21,24)/t10-/m0/s1
InChIKeyNWEYIPOXJXMQSO-JTQLQIEISA-N
MW367.35 g/mol
LogP2.84
Rot. Bonds5

About (4S)-4-[4-(difluoromethoxy)-3-methoxyphenyl]-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione

(4S)-4-[4-(difluoromethoxy)-3-methoxyphenyl]-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione (PubChem CID 95390815) has the molecular formula C17H19F2N3O4 and a molecular weight of 367.35 g/mol. Its IUPAC name is (4S)-4-[4-(difluoromethoxy)-3-methoxyphenyl]-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione.

Molecular Properties

Compound Name(4S)-4-[4-(difluoromethoxy)-3-methoxyphenyl]-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
PubChem CID95390815
Molecular FormulaC17H19F2N3O4
Molecular Weight367.35 g/mol
Exact Mass367.13
IUPAC Name(4S)-4-[4-(difluoromethoxy)-3-methoxyphenyl]-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
SMILESCOc1cc([C@@H]2CC(=O)Nc3c2c(=O)[nH]n3C(C)C)ccc1OC(F)F
InChIInChI=1S/C17H19F2N3O4/c1-8(2)22-15-14(16(24)21-22)10(7-13(23)20-15)9-4-5-11(26-17(18)19)12(6-9)25-3/h4-6,8,10,17H,7H2,1-3H3,(H,20,23)(H,21,24)/t10-/m0/s1
InChIKeyNWEYIPOXJXMQSO-JTQLQIEISA-N
XLogP2.84
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.35
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[4-(difluoromethoxy)-3-methoxyphenyl]-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione?
The IUPAC name of (4S)-4-[4-(difluoromethoxy)-3-methoxyphenyl]-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione (CID 95390815) is (4S)-4-[4-(difluoromethoxy)-3-methoxyphenyl]-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione.
What is the SMILES notation for (4S)-4-[4-(difluoromethoxy)-3-methoxyphenyl]-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione?
The canonical SMILES for (4S)-4-[4-(difluoromethoxy)-3-methoxyphenyl]-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione is COc1cc([C@@H]2CC(=O)Nc3c2c(=O)[nH]n3C(C)C)ccc1OC(F)F.
What is the InChIKey of (4S)-4-[4-(difluoromethoxy)-3-methoxyphenyl]-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione?
The InChIKey is NWEYIPOXJXMQSO-JTQLQIEISA-N. The full InChI is InChI=1S/C17H19F2N3O4/c1-8(2)22-15-14(16(24)21-22)10(7-13(23)20-15)9-4-5-11(26-17(18)19)12(6-9)25-3/h4-6,8,10,17H,7H2,1-3H3,(H,20,23)(H,21,24)/t10-/m0/s1.
What are the key properties of (4S)-4-[4-(difluoromethoxy)-3-methoxyphenyl]-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione?
(4S)-4-[4-(difluoromethoxy)-3-methoxyphenyl]-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione has a molecular weight of 367.35 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[4-(difluoromethoxy)-3-methoxyphenyl]-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione is sourced from PubChem (CID 95390815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).