2-(difluoromethyl)-5-N-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl)-7-N-[2-methylsulfonyl-4-(5-methyl-1,3-thiazol-2-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine

C29H30F2N8O4S2 — CID 134456656

IUPAC2-(difluoromethyl)-5-N-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl)-7-N-[2-methylsulfonyl-4-(5-methyl-1,3-thiazol-2-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine
SMILESCc1cnc(-c2ccc(Nc3cc(Nc4cc5n(n4)CCOC5)nc4c3nc(C(F)F)n4C3CCCCO3)c(S(C)(=O)=O)c2)s1
InChIInChI=1S/C29H30F2N8O4S2/c1-16-14-32-29(44-16)17-6-7-19(21(11-17)45(2,40)41)33-20-13-22(34-23-12-18-15-42-10-8-38(18)37-23)35-27-25(20)36-28(26(30)31)39(27)24-5-3-4-9-43-24/h6-7,11-14,24,26H,3-5,8-10,15H2,1-2H3,(H2,33,34,35,37)
InChIKeyVCIGHIVPNCEXOW-UHFFFAOYSA-N
MW656.74 g/mol
LogP6.12
Rot. Bonds8

About 2-(difluoromethyl)-5-N-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl)-7-N-[2-methylsulfonyl-4-(5-methyl-1,3-thiazol-2-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine

2-(difluoromethyl)-5-N-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl)-7-N-[2-methylsulfonyl-4-(5-methyl-1,3-thiazol-2-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine (PubChem CID 134456656) has the molecular formula C29H30F2N8O4S2 and a molecular weight of 656.74 g/mol. Its IUPAC name is 2-(difluoromethyl)-5-N-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl)-7-N-[2-methylsulfonyl-4-(5-methyl-1,3-thiazol-2-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine.

Molecular Properties

Compound Name2-(difluoromethyl)-5-N-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl)-7-N-[2-methylsulfonyl-4-(5-methyl-1,3-thiazol-2-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine
PubChem CID134456656
Molecular FormulaC29H30F2N8O4S2
Molecular Weight656.74 g/mol
Exact Mass656.18
IUPAC Name2-(difluoromethyl)-5-N-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl)-7-N-[2-methylsulfonyl-4-(5-methyl-1,3-thiazol-2-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine
SMILESCc1cnc(-c2ccc(Nc3cc(Nc4cc5n(n4)CCOC5)nc4c3nc(C(F)F)n4C3CCCCO3)c(S(C)(=O)=O)c2)s1
InChIInChI=1S/C29H30F2N8O4S2/c1-16-14-32-29(44-16)17-6-7-19(21(11-17)45(2,40)41)33-20-13-22(34-23-12-18-15-42-10-8-38(18)37-23)35-27-25(20)36-28(26(30)31)39(27)24-5-3-4-9-43-24/h6-7,11-14,24,26H,3-5,8-10,15H2,1-2H3,(H2,33,34,35,37)
InChIKeyVCIGHIVPNCEXOW-UHFFFAOYSA-N
XLogP6.12
TPSA138.08 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500656.74
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 2-(difluoromethyl)-5-N-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl)-7-N-[2-methylsulfonyl-4-(5-methyl-1,3-thiazol-2-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-5-N-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl)-7-N-[2-methylsulfonyl-4-(5-methyl-1,3-thiazol-2-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine?
The IUPAC name of 2-(difluoromethyl)-5-N-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl)-7-N-[2-methylsulfonyl-4-(5-methyl-1,3-thiazol-2-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine (CID 134456656) is 2-(difluoromethyl)-5-N-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl)-7-N-[2-methylsulfonyl-4-(5-methyl-1,3-thiazol-2-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine.
What is the SMILES notation for 2-(difluoromethyl)-5-N-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl)-7-N-[2-methylsulfonyl-4-(5-methyl-1,3-thiazol-2-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine?
The canonical SMILES for 2-(difluoromethyl)-5-N-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl)-7-N-[2-methylsulfonyl-4-(5-methyl-1,3-thiazol-2-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine is Cc1cnc(-c2ccc(Nc3cc(Nc4cc5n(n4)CCOC5)nc4c3nc(C(F)F)n4C3CCCCO3)c(S(C)(=O)=O)c2)s1.
What is the InChIKey of 2-(difluoromethyl)-5-N-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl)-7-N-[2-methylsulfonyl-4-(5-methyl-1,3-thiazol-2-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine?
The InChIKey is VCIGHIVPNCEXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N8O4S2/c1-16-14-32-29(44-16)17-6-7-19(21(11-17)45(2,40)41)33-20-13-22(34-23-12-18-15-42-10-8-38(18)37-23)35-27-25(20)36-28(26(30)31)39(27)24-5-3-4-9-43-24/h6-7,11-14,24,26H,3-5,8-10,15H2,1-2H3,(H2,33,34,35,37).
What are the key properties of 2-(difluoromethyl)-5-N-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl)-7-N-[2-methylsulfonyl-4-(5-methyl-1,3-thiazol-2-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine?
2-(difluoromethyl)-5-N-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl)-7-N-[2-methylsulfonyl-4-(5-methyl-1,3-thiazol-2-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine has a molecular weight of 656.74 g/mol, XLogP of 6.12, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-5-N-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl)-7-N-[2-methylsulfonyl-4-(5-methyl-1,3-thiazol-2-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine is sourced from PubChem (CID 134456656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).