2-[3-[6-(difluoromethoxy)-5-(pyrrolidin-2-ylmethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-6-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-yl)benzonitrile

C33H29F2N5O3 — CID 155038336

IUPAC2-[3-[6-(difluoromethoxy)-5-(pyrrolidin-2-ylmethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-6-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-yl)benzonitrile
SMILESCc1c(-c2nc3cc(CC4CCCN4)c(OC(F)F)cc3o2)cccc1-c1cccc(-c2nc3c(o2)CCNC3)c1C#N
InChIInChI=1S/C33H29F2N5O3/c1-18-21(23-8-3-9-24(25(23)16-36)32-40-27-17-37-12-10-28(27)41-32)6-2-7-22(18)31-39-26-14-19(13-20-5-4-11-38-20)29(43-33(34)35)15-30(26)42-31/h2-3,6-9,14-15,20,33,37-38H,4-5,10-13,17H2,1H3
InChIKeyRAJZSANVMWITLZ-UHFFFAOYSA-N
MW581.62 g/mol
LogP6.54
Rot. Bonds7

About 2-[3-[6-(difluoromethoxy)-5-(pyrrolidin-2-ylmethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-6-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-yl)benzonitrile

2-[3-[6-(difluoromethoxy)-5-(pyrrolidin-2-ylmethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-6-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-yl)benzonitrile (PubChem CID 155038336) has the molecular formula C33H29F2N5O3 and a molecular weight of 581.62 g/mol. Its IUPAC name is 2-[3-[6-(difluoromethoxy)-5-(pyrrolidin-2-ylmethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-6-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-yl)benzonitrile.

Molecular Properties

Compound Name2-[3-[6-(difluoromethoxy)-5-(pyrrolidin-2-ylmethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-6-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-yl)benzonitrile
PubChem CID155038336
Molecular FormulaC33H29F2N5O3
Molecular Weight581.62 g/mol
Exact Mass581.22
IUPAC Name2-[3-[6-(difluoromethoxy)-5-(pyrrolidin-2-ylmethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-6-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-yl)benzonitrile
SMILESCc1c(-c2nc3cc(CC4CCCN4)c(OC(F)F)cc3o2)cccc1-c1cccc(-c2nc3c(o2)CCNC3)c1C#N
InChIInChI=1S/C33H29F2N5O3/c1-18-21(23-8-3-9-24(25(23)16-36)32-40-27-17-37-12-10-28(27)41-32)6-2-7-22(18)31-39-26-14-19(13-20-5-4-11-38-20)29(43-33(34)35)15-30(26)42-31/h2-3,6-9,14-15,20,33,37-38H,4-5,10-13,17H2,1H3
InChIKeyRAJZSANVMWITLZ-UHFFFAOYSA-N
XLogP6.54
TPSA109.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.62
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-(difluoromethoxy)-5-(pyrrolidin-2-ylmethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-6-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-yl)benzonitrile?
The IUPAC name of 2-[3-[6-(difluoromethoxy)-5-(pyrrolidin-2-ylmethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-6-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-yl)benzonitrile (CID 155038336) is 2-[3-[6-(difluoromethoxy)-5-(pyrrolidin-2-ylmethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-6-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-yl)benzonitrile.
What is the SMILES notation for 2-[3-[6-(difluoromethoxy)-5-(pyrrolidin-2-ylmethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-6-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-yl)benzonitrile?
The canonical SMILES for 2-[3-[6-(difluoromethoxy)-5-(pyrrolidin-2-ylmethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-6-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-yl)benzonitrile is Cc1c(-c2nc3cc(CC4CCCN4)c(OC(F)F)cc3o2)cccc1-c1cccc(-c2nc3c(o2)CCNC3)c1C#N.
What is the InChIKey of 2-[3-[6-(difluoromethoxy)-5-(pyrrolidin-2-ylmethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-6-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-yl)benzonitrile?
The InChIKey is RAJZSANVMWITLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F2N5O3/c1-18-21(23-8-3-9-24(25(23)16-36)32-40-27-17-37-12-10-28(27)41-32)6-2-7-22(18)31-39-26-14-19(13-20-5-4-11-38-20)29(43-33(34)35)15-30(26)42-31/h2-3,6-9,14-15,20,33,37-38H,4-5,10-13,17H2,1H3.
What are the key properties of 2-[3-[6-(difluoromethoxy)-5-(pyrrolidin-2-ylmethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-6-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-yl)benzonitrile?
2-[3-[6-(difluoromethoxy)-5-(pyrrolidin-2-ylmethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-6-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-yl)benzonitrile has a molecular weight of 581.62 g/mol, XLogP of 6.54, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-(difluoromethoxy)-5-(pyrrolidin-2-ylmethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-6-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-yl)benzonitrile is sourced from PubChem (CID 155038336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).