trans-(1R,2R)-2-(5-fluorocyclohexa-2,4-dien-1-yl)-2-[[4-(fluoromethyl)-2-methylpyrimidin-5-yl]oxymethyl]-N-(5-fluoro-2-pyridinyl)cyclopropane-1-carboxamide

C22H21F3N4O2 — CID 67475264

IUPACtrans-(1R,2R)-2-(5-fluorocyclohexa-2,4-dien-1-yl)-2-[[4-(fluoromethyl)-2-methylpyrimidin-5-yl]oxymethyl]-N-(5-fluoro-2-pyridinyl)cyclopropane-1-carboxamide
SMILESCc1ncc(OC[C@@]2(C3C=CC=C(F)C3)C[C@H]2C(=O)Nc2ccc(F)cn2)c(CF)n1
InChIInChI=1S/C22H21F3N4O2/c1-13-26-11-19(18(9-23)28-13)31-12-22(14-3-2-4-15(24)7-14)8-17(22)21(30)29-20-6-5-16(25)10-27-20/h2-6,10-11,14,17H,7-9,12H2,1H3,(H,27,29,30)/t14?,17-,22+/m0/s1
InChIKeyUQCOPXDKJWKIAH-LYOOYEMJSA-N
MW430.43 g/mol
LogP4.24
Rot. Bonds7

About trans-(1R,2R)-2-(5-fluorocyclohexa-2,4-dien-1-yl)-2-[[4-(fluoromethyl)-2-methylpyrimidin-5-yl]oxymethyl]-N-(5-fluoro-2-pyridinyl)cyclopropane-1-carboxamide

trans-(1R,2R)-2-(5-fluorocyclohexa-2,4-dien-1-yl)-2-[[4-(fluoromethyl)-2-methylpyrimidin-5-yl]oxymethyl]-N-(5-fluoro-2-pyridinyl)cyclopropane-1-carboxamide (PubChem CID 67475264) has the molecular formula C22H21F3N4O2 and a molecular weight of 430.43 g/mol. Its IUPAC name is trans-(1R,2R)-2-(5-fluorocyclohexa-2,4-dien-1-yl)-2-[[4-(fluoromethyl)-2-methylpyrimidin-5-yl]oxymethyl]-N-(5-fluoro-2-pyridinyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-2-(5-fluorocyclohexa-2,4-dien-1-yl)-2-[[4-(fluoromethyl)-2-methylpyrimidin-5-yl]oxymethyl]-N-(5-fluoro-2-pyridinyl)cyclopropane-1-carboxamide
PubChem CID67475264
Molecular FormulaC22H21F3N4O2
Molecular Weight430.43 g/mol
Exact Mass430.16
IUPAC Nametrans-(1R,2R)-2-(5-fluorocyclohexa-2,4-dien-1-yl)-2-[[4-(fluoromethyl)-2-methylpyrimidin-5-yl]oxymethyl]-N-(5-fluoro-2-pyridinyl)cyclopropane-1-carboxamide
SMILESCc1ncc(OC[C@@]2(C3C=CC=C(F)C3)C[C@H]2C(=O)Nc2ccc(F)cn2)c(CF)n1
InChIInChI=1S/C22H21F3N4O2/c1-13-26-11-19(18(9-23)28-13)31-12-22(14-3-2-4-15(24)7-14)8-17(22)21(30)29-20-6-5-16(25)10-27-20/h2-6,10-11,14,17H,7-9,12H2,1H3,(H,27,29,30)/t14?,17-,22+/m0/s1
InChIKeyUQCOPXDKJWKIAH-LYOOYEMJSA-N
XLogP4.24
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze trans-(1R,2R)-2-(5-fluorocyclohexa-2,4-dien-1-yl)-2-[[4-(fluoromethyl)-2-methylpyrimidin-5-yl]oxymethyl]-N-(5-fluoro-2-pyridinyl)cyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-(5-fluorocyclohexa-2,4-dien-1-yl)-2-[[4-(fluoromethyl)-2-methylpyrimidin-5-yl]oxymethyl]-N-(5-fluoro-2-pyridinyl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-2-(5-fluorocyclohexa-2,4-dien-1-yl)-2-[[4-(fluoromethyl)-2-methylpyrimidin-5-yl]oxymethyl]-N-(5-fluoro-2-pyridinyl)cyclopropane-1-carboxamide (CID 67475264) is trans-(1R,2R)-2-(5-fluorocyclohexa-2,4-dien-1-yl)-2-[[4-(fluoromethyl)-2-methylpyrimidin-5-yl]oxymethyl]-N-(5-fluoro-2-pyridinyl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-2-(5-fluorocyclohexa-2,4-dien-1-yl)-2-[[4-(fluoromethyl)-2-methylpyrimidin-5-yl]oxymethyl]-N-(5-fluoro-2-pyridinyl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-2-(5-fluorocyclohexa-2,4-dien-1-yl)-2-[[4-(fluoromethyl)-2-methylpyrimidin-5-yl]oxymethyl]-N-(5-fluoro-2-pyridinyl)cyclopropane-1-carboxamide is Cc1ncc(OC[C@@]2(C3C=CC=C(F)C3)C[C@H]2C(=O)Nc2ccc(F)cn2)c(CF)n1.
What is the InChIKey of trans-(1R,2R)-2-(5-fluorocyclohexa-2,4-dien-1-yl)-2-[[4-(fluoromethyl)-2-methylpyrimidin-5-yl]oxymethyl]-N-(5-fluoro-2-pyridinyl)cyclopropane-1-carboxamide?
The InChIKey is UQCOPXDKJWKIAH-LYOOYEMJSA-N. The full InChI is InChI=1S/C22H21F3N4O2/c1-13-26-11-19(18(9-23)28-13)31-12-22(14-3-2-4-15(24)7-14)8-17(22)21(30)29-20-6-5-16(25)10-27-20/h2-6,10-11,14,17H,7-9,12H2,1H3,(H,27,29,30)/t14?,17-,22+/m0/s1.
What are the key properties of trans-(1R,2R)-2-(5-fluorocyclohexa-2,4-dien-1-yl)-2-[[4-(fluoromethyl)-2-methylpyrimidin-5-yl]oxymethyl]-N-(5-fluoro-2-pyridinyl)cyclopropane-1-carboxamide?
trans-(1R,2R)-2-(5-fluorocyclohexa-2,4-dien-1-yl)-2-[[4-(fluoromethyl)-2-methylpyrimidin-5-yl]oxymethyl]-N-(5-fluoro-2-pyridinyl)cyclopropane-1-carboxamide has a molecular weight of 430.43 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-(5-fluorocyclohexa-2,4-dien-1-yl)-2-[[4-(fluoromethyl)-2-methylpyrimidin-5-yl]oxymethyl]-N-(5-fluoro-2-pyridinyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 67475264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).