1-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-5-yl]urea

C19H18F5N5O3 — CID 166532204

IUPAC1-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-5-yl]urea
SMILESCc1c([C@@H](NC(=O)Nc2cnc(N[C@@H](C)CO)nc2)C(F)(F)F)oc2c(F)cc(F)cc12
InChIInChI=1S/C19H18F5N5O3/c1-8(7-30)27-17-25-5-11(6-26-17)28-18(31)29-16(19(22,23)24)14-9(2)12-3-10(20)4-13(21)15(12)32-14/h3-6,8,16,30H,7H2,1-2H3,(H,25,26,27)(H2,28,29,31)/t8-,16+/m0/s1
InChIKeyKGMNGZXFMKYARQ-ZKANADHPSA-N
MW459.38 g/mol
LogP4.03
Rot. Bonds6

About 1-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-5-yl]urea

1-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-5-yl]urea (PubChem CID 166532204) has the molecular formula C19H18F5N5O3 and a molecular weight of 459.38 g/mol. Its IUPAC name is 1-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-5-yl]urea.

Molecular Properties

Compound Name1-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-5-yl]urea
PubChem CID166532204
Molecular FormulaC19H18F5N5O3
Molecular Weight459.38 g/mol
Exact Mass459.13
IUPAC Name1-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-5-yl]urea
SMILESCc1c([C@@H](NC(=O)Nc2cnc(N[C@@H](C)CO)nc2)C(F)(F)F)oc2c(F)cc(F)cc12
InChIInChI=1S/C19H18F5N5O3/c1-8(7-30)27-17-25-5-11(6-26-17)28-18(31)29-16(19(22,23)24)14-9(2)12-3-10(20)4-13(21)15(12)32-14/h3-6,8,16,30H,7H2,1-2H3,(H,25,26,27)(H2,28,29,31)/t8-,16+/m0/s1
InChIKeyKGMNGZXFMKYARQ-ZKANADHPSA-N
XLogP4.03
TPSA112.31 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.38
LogP ≤ 54.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 1-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-5-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-5-yl]urea?
The IUPAC name of 1-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-5-yl]urea (CID 166532204) is 1-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-5-yl]urea.
What is the SMILES notation for 1-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-5-yl]urea?
The canonical SMILES for 1-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-5-yl]urea is Cc1c([C@@H](NC(=O)Nc2cnc(N[C@@H](C)CO)nc2)C(F)(F)F)oc2c(F)cc(F)cc12.
What is the InChIKey of 1-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-5-yl]urea?
The InChIKey is KGMNGZXFMKYARQ-ZKANADHPSA-N. The full InChI is InChI=1S/C19H18F5N5O3/c1-8(7-30)27-17-25-5-11(6-26-17)28-18(31)29-16(19(22,23)24)14-9(2)12-3-10(20)4-13(21)15(12)32-14/h3-6,8,16,30H,7H2,1-2H3,(H,25,26,27)(H2,28,29,31)/t8-,16+/m0/s1.
What are the key properties of 1-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-5-yl]urea?
1-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-5-yl]urea has a molecular weight of 459.38 g/mol, XLogP of 4.03, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-5-yl]urea is sourced from PubChem (CID 166532204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).