N-[6-[3-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]oxyphenyl]-4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide

C44H32ClF7N10O6 — CID 154979940

IUPACN-[6-[3-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]oxyphenyl]-4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
SMILESO=C(Nc1ccc(Oc2cc(NC(=O)C3CC3)ncn2)c(-c2cc(Oc3cc(NC(=O)C4CC4)ncn3)ccc2NC(=O)Nc2ccc(F)c(C(F)(F)F)c2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C44H32ClF7N10O6/c45-31-9-5-24(14-29(31)43(47,48)49)58-41(65)57-23-7-12-34(68-38-18-36(54-20-56-38)62-40(64)22-3-4-22)28(13-23)27-16-26(67-37-17-35(53-19-55-37)61-39(63)21-1-2-21)8-11-33(27)60-42(66)59-25-6-10-32(46)30(15-25)44(50,51)52/h5-22H,1-4H2,(H2,57,58,65)(H2,59,60,66)(H,53,55,61,63)(H,54,56,62,64)
InChIKeyRGUIQOPUOFKIQJ-UHFFFAOYSA-N
MW965.24 g/mol
LogP11.33
Rot. Bonds13

About N-[6-[3-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]oxyphenyl]-4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide

N-[6-[3-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]oxyphenyl]-4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide (PubChem CID 154979940) has the molecular formula C44H32ClF7N10O6 and a molecular weight of 965.24 g/mol. Its IUPAC name is N-[6-[3-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]oxyphenyl]-4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[6-[3-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]oxyphenyl]-4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
PubChem CID154979940
Molecular FormulaC44H32ClF7N10O6
Molecular Weight965.24 g/mol
Exact Mass964.21
IUPAC NameN-[6-[3-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]oxyphenyl]-4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
SMILESO=C(Nc1ccc(Oc2cc(NC(=O)C3CC3)ncn2)c(-c2cc(Oc3cc(NC(=O)C4CC4)ncn3)ccc2NC(=O)Nc2ccc(F)c(C(F)(F)F)c2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C44H32ClF7N10O6/c45-31-9-5-24(14-29(31)43(47,48)49)58-41(65)57-23-7-12-34(68-38-18-36(54-20-56-38)62-40(64)22-3-4-22)28(13-23)27-16-26(67-37-17-35(53-19-55-37)61-39(63)21-1-2-21)8-11-33(27)60-42(66)59-25-6-10-32(46)30(15-25)44(50,51)52/h5-22H,1-4H2,(H2,57,58,65)(H2,59,60,66)(H,53,55,61,63)(H,54,56,62,64)
InChIKeyRGUIQOPUOFKIQJ-UHFFFAOYSA-N
XLogP11.33
TPSA210.48 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500965.24
LogP ≤ 511.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze N-[6-[3-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]oxyphenyl]-4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-[3-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]oxyphenyl]-4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide?
The IUPAC name of N-[6-[3-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]oxyphenyl]-4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide (CID 154979940) is N-[6-[3-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]oxyphenyl]-4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[6-[3-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]oxyphenyl]-4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[6-[3-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]oxyphenyl]-4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide is O=C(Nc1ccc(Oc2cc(NC(=O)C3CC3)ncn2)c(-c2cc(Oc3cc(NC(=O)C4CC4)ncn3)ccc2NC(=O)Nc2ccc(F)c(C(F)(F)F)c2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of N-[6-[3-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]oxyphenyl]-4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide?
The InChIKey is RGUIQOPUOFKIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32ClF7N10O6/c45-31-9-5-24(14-29(31)43(47,48)49)58-41(65)57-23-7-12-34(68-38-18-36(54-20-56-38)62-40(64)22-3-4-22)28(13-23)27-16-26(67-37-17-35(53-19-55-37)61-39(63)21-1-2-21)8-11-33(27)60-42(66)59-25-6-10-32(46)30(15-25)44(50,51)52/h5-22H,1-4H2,(H2,57,58,65)(H2,59,60,66)(H,53,55,61,63)(H,54,56,62,64).
What are the key properties of N-[6-[3-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]oxyphenyl]-4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide?
N-[6-[3-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]oxyphenyl]-4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide has a molecular weight of 965.24 g/mol, XLogP of 11.33, 13 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[3-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]oxyphenyl]-4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide is sourced from PubChem (CID 154979940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).