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GVULGJRFJQEWMW-UHFFFAOYSA-N

C22H18ClF3N6O3 — CID 118233998

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

IUPACN-[6-[[6-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methyl-3-pyridinyl]oxy]pyrimidin-4-yl]cyclopropanecarboxamide
SMILESCc1nc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)ccc1Oc1cc(NC(=O)C2CC2)ncn1
InChIInChI=1S/C22H18ClF3N6O3/c1-11-16(35-19-9-18(27-10-28-19)31-20(33)12-2-3-12)6-7-17(29-11)32-21(34)30-13-4-5-15(23)14(8-13)22(24,25)26/h4-10,12H,2-3H2,1H3,(H,27,28,31,33)(H2,29,30,32,34)
InChIKeyGVULGJRFJQEWMW-UHFFFAOYSA-N
MW506.87 g/mol
LogP5.64
Rot. Bonds6

About GVULGJRFJQEWMW-UHFFFAOYSA-N

GVULGJRFJQEWMW-UHFFFAOYSA-N (PubChem CID 118233998) has the molecular formula C22H18ClF3N6O3 and a molecular weight of 506.87 g/mol. Its IUPAC name is N-[6-[[6-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methyl-3-pyridinyl]oxy]pyrimidin-4-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameGVULGJRFJQEWMW-UHFFFAOYSA-N
PubChem CID118233998
Molecular FormulaC22H18ClF3N6O3
Molecular Weight506.87 g/mol
Exact Mass506.11
IUPAC NameN-[6-[[6-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methyl-3-pyridinyl]oxy]pyrimidin-4-yl]cyclopropanecarboxamide
SMILESCc1nc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)ccc1Oc1cc(NC(=O)C2CC2)ncn1
InChIInChI=1S/C22H18ClF3N6O3/c1-11-16(35-19-9-18(27-10-28-19)31-20(33)12-2-3-12)6-7-17(29-11)32-21(34)30-13-4-5-15(23)14(8-13)22(24,25)26/h4-10,12H,2-3H2,1H3,(H,27,28,31,33)(H2,29,30,32,34)
InChIKeyGVULGJRFJQEWMW-UHFFFAOYSA-N
XLogP5.64
TPSA118.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.87
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of GVULGJRFJQEWMW-UHFFFAOYSA-N?
The IUPAC name of GVULGJRFJQEWMW-UHFFFAOYSA-N (CID 118233998) is N-[6-[[6-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methyl-3-pyridinyl]oxy]pyrimidin-4-yl]cyclopropanecarboxamide.
What is the SMILES notation for GVULGJRFJQEWMW-UHFFFAOYSA-N?
The canonical SMILES for GVULGJRFJQEWMW-UHFFFAOYSA-N is Cc1nc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)ccc1Oc1cc(NC(=O)C2CC2)ncn1.
What is the InChIKey of GVULGJRFJQEWMW-UHFFFAOYSA-N?
The InChIKey is GVULGJRFJQEWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N6O3/c1-11-16(35-19-9-18(27-10-28-19)31-20(33)12-2-3-12)6-7-17(29-11)32-21(34)30-13-4-5-15(23)14(8-13)22(24,25)26/h4-10,12H,2-3H2,1H3,(H,27,28,31,33)(H2,29,30,32,34).
What are the key properties of GVULGJRFJQEWMW-UHFFFAOYSA-N?
GVULGJRFJQEWMW-UHFFFAOYSA-N has a molecular weight of 506.87 g/mol, XLogP of 5.64, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for GVULGJRFJQEWMW-UHFFFAOYSA-N is sourced from PubChem (CID 118233998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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