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MQCVATSZMTWCBM-UHFFFAOYSA-N

C21H17F4N5O2 — CID 118882400

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[2-fluoro-6-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESO=C(c1c(F)cccc1-c1ncco1)N1C2CCC1C(Nc1cnc(C(F)(F)F)cn1)C2
InChIInChI=1S/C21H17F4N5O2/c22-13-3-1-2-12(19-26-6-7-32-19)18(13)20(31)30-11-4-5-15(30)14(8-11)29-17-10-27-16(9-28-17)21(23,24)25/h1-3,6-7,9-11,14-15H,4-5,8H2,(H,28,29)
InChIKeyMQCVATSZMTWCBM-UHFFFAOYSA-N
MW447.39 g/mol
LogP4.15
Rot. Bonds4

About MQCVATSZMTWCBM-UHFFFAOYSA-N

MQCVATSZMTWCBM-UHFFFAOYSA-N (PubChem CID 118882400) has the molecular formula C21H17F4N5O2 and a molecular weight of 447.39 g/mol. Its IUPAC name is [2-fluoro-6-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.

Molecular Properties

Compound NameMQCVATSZMTWCBM-UHFFFAOYSA-N
PubChem CID118882400
Molecular FormulaC21H17F4N5O2
Molecular Weight447.39 g/mol
Exact Mass447.13
IUPAC Name[2-fluoro-6-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESO=C(c1c(F)cccc1-c1ncco1)N1C2CCC1C(Nc1cnc(C(F)(F)F)cn1)C2
InChIInChI=1S/C21H17F4N5O2/c22-13-3-1-2-12(19-26-6-7-32-19)18(13)20(31)30-11-4-5-15(30)14(8-11)29-17-10-27-16(9-28-17)21(23,24)25/h1-3,6-7,9-11,14-15H,4-5,8H2,(H,28,29)
InChIKeyMQCVATSZMTWCBM-UHFFFAOYSA-N
XLogP4.15
TPSA84.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.39
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of MQCVATSZMTWCBM-UHFFFAOYSA-N?
The IUPAC name of MQCVATSZMTWCBM-UHFFFAOYSA-N (CID 118882400) is [2-fluoro-6-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.
What is the SMILES notation for MQCVATSZMTWCBM-UHFFFAOYSA-N?
The canonical SMILES for MQCVATSZMTWCBM-UHFFFAOYSA-N is O=C(c1c(F)cccc1-c1ncco1)N1C2CCC1C(Nc1cnc(C(F)(F)F)cn1)C2.
What is the InChIKey of MQCVATSZMTWCBM-UHFFFAOYSA-N?
The InChIKey is MQCVATSZMTWCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N5O2/c22-13-3-1-2-12(19-26-6-7-32-19)18(13)20(31)30-11-4-5-15(30)14(8-11)29-17-10-27-16(9-28-17)21(23,24)25/h1-3,6-7,9-11,14-15H,4-5,8H2,(H,28,29).
What are the key properties of MQCVATSZMTWCBM-UHFFFAOYSA-N?
MQCVATSZMTWCBM-UHFFFAOYSA-N has a molecular weight of 447.39 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for MQCVATSZMTWCBM-UHFFFAOYSA-N is sourced from PubChem (CID 118882400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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