cis-(1R,2S)-N-(5-cyano-2-pyridinyl)-2-(3,5-difluorophenyl)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]cyclopropane-1-carboxamide

C23H19F2N5O2 — CID 56944431

IUPACcis-(1R,2S)-N-(5-cyano-2-pyridinyl)-2-(3,5-difluorophenyl)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]cyclopropane-1-carboxamide
SMILESCc1ncc(OC[C@@]2(c3cc(F)cc(F)c3)C[C@H]2C(=O)Nc2ccc(C#N)cn2)c(C)n1
InChIInChI=1S/C23H19F2N5O2/c1-13-20(11-27-14(2)29-13)32-12-23(16-5-17(24)7-18(25)6-16)8-19(23)22(31)30-21-4-3-15(9-26)10-28-21/h3-7,10-11,19H,8,12H2,1-2H3,(H,28,30,31)/t19-,23+/m0/s1
InChIKeyRBGKLUDLDVMZLQ-WMZHIEFXSA-N
MW435.43 g/mol
LogP3.61
Rot. Bonds6

About cis-(1R,2S)-N-(5-cyano-2-pyridinyl)-2-(3,5-difluorophenyl)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]cyclopropane-1-carboxamide

cis-(1R,2S)-N-(5-cyano-2-pyridinyl)-2-(3,5-difluorophenyl)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]cyclopropane-1-carboxamide (PubChem CID 56944431) has the molecular formula C23H19F2N5O2 and a molecular weight of 435.43 g/mol. Its IUPAC name is cis-(1R,2S)-N-(5-cyano-2-pyridinyl)-2-(3,5-difluorophenyl)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-N-(5-cyano-2-pyridinyl)-2-(3,5-difluorophenyl)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]cyclopropane-1-carboxamide
PubChem CID56944431
Molecular FormulaC23H19F2N5O2
Molecular Weight435.43 g/mol
Exact Mass435.15
IUPAC Namecis-(1R,2S)-N-(5-cyano-2-pyridinyl)-2-(3,5-difluorophenyl)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]cyclopropane-1-carboxamide
SMILESCc1ncc(OC[C@@]2(c3cc(F)cc(F)c3)C[C@H]2C(=O)Nc2ccc(C#N)cn2)c(C)n1
InChIInChI=1S/C23H19F2N5O2/c1-13-20(11-27-14(2)29-13)32-12-23(16-5-17(24)7-18(25)6-16)8-19(23)22(31)30-21-4-3-15(9-26)10-28-21/h3-7,10-11,19H,8,12H2,1-2H3,(H,28,30,31)/t19-,23+/m0/s1
InChIKeyRBGKLUDLDVMZLQ-WMZHIEFXSA-N
XLogP3.61
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.43
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-N-(5-cyano-2-pyridinyl)-2-(3,5-difluorophenyl)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]cyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-N-(5-cyano-2-pyridinyl)-2-(3,5-difluorophenyl)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]cyclopropane-1-carboxamide (CID 56944431) is cis-(1R,2S)-N-(5-cyano-2-pyridinyl)-2-(3,5-difluorophenyl)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-N-(5-cyano-2-pyridinyl)-2-(3,5-difluorophenyl)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-N-(5-cyano-2-pyridinyl)-2-(3,5-difluorophenyl)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]cyclopropane-1-carboxamide is Cc1ncc(OC[C@@]2(c3cc(F)cc(F)c3)C[C@H]2C(=O)Nc2ccc(C#N)cn2)c(C)n1.
What is the InChIKey of cis-(1R,2S)-N-(5-cyano-2-pyridinyl)-2-(3,5-difluorophenyl)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]cyclopropane-1-carboxamide?
The InChIKey is RBGKLUDLDVMZLQ-WMZHIEFXSA-N. The full InChI is InChI=1S/C23H19F2N5O2/c1-13-20(11-27-14(2)29-13)32-12-23(16-5-17(24)7-18(25)6-16)8-19(23)22(31)30-21-4-3-15(9-26)10-28-21/h3-7,10-11,19H,8,12H2,1-2H3,(H,28,30,31)/t19-,23+/m0/s1.
What are the key properties of cis-(1R,2S)-N-(5-cyano-2-pyridinyl)-2-(3,5-difluorophenyl)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]cyclopropane-1-carboxamide?
cis-(1R,2S)-N-(5-cyano-2-pyridinyl)-2-(3,5-difluorophenyl)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]cyclopropane-1-carboxamide has a molecular weight of 435.43 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-N-(5-cyano-2-pyridinyl)-2-(3,5-difluorophenyl)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 56944431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).