cis-(1S,2S)-N-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-fluorocyclopropane-1-carboxamide

C22H27FN4O2 — CID 163276956

IUPACcis-(1S,2S)-N-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-fluorocyclopropane-1-carboxamide
SMILESCc1ncnc(C)c1-c1cc(NC(=O)[C@@H]2C[C@@H]2F)ccc1OCCN1CCCC1
InChIInChI=1S/C22H27FN4O2/c1-14-21(15(2)25-13-24-14)18-11-16(26-22(28)17-12-19(17)23)5-6-20(18)29-10-9-27-7-3-4-8-27/h5-6,11,13,17,19H,3-4,7-10,12H2,1-2H3,(H,26,28)/t17-,19+/m1/s1
InChIKeyNIFXNCLQMZWWSZ-MJGOQNOKSA-N
MW398.48 g/mol
LogP3.53
Rot. Bonds7

About cis-(1S,2S)-N-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-fluorocyclopropane-1-carboxamide

cis-(1S,2S)-N-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-fluorocyclopropane-1-carboxamide (PubChem CID 163276956) has the molecular formula C22H27FN4O2 and a molecular weight of 398.48 g/mol. Its IUPAC name is cis-(1S,2S)-N-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-fluorocyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2S)-N-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-fluorocyclopropane-1-carboxamide
PubChem CID163276956
Molecular FormulaC22H27FN4O2
Molecular Weight398.48 g/mol
Exact Mass398.21
IUPAC Namecis-(1S,2S)-N-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-fluorocyclopropane-1-carboxamide
SMILESCc1ncnc(C)c1-c1cc(NC(=O)[C@@H]2C[C@@H]2F)ccc1OCCN1CCCC1
InChIInChI=1S/C22H27FN4O2/c1-14-21(15(2)25-13-24-14)18-11-16(26-22(28)17-12-19(17)23)5-6-20(18)29-10-9-27-7-3-4-8-27/h5-6,11,13,17,19H,3-4,7-10,12H2,1-2H3,(H,26,28)/t17-,19+/m1/s1
InChIKeyNIFXNCLQMZWWSZ-MJGOQNOKSA-N
XLogP3.53
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

cis-(1S,2S)-N-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-fluorocyclopropane-1-carboxamide
CID 163277092
2-cyclopropyloxy-N-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]acetamide
CID 163276960
N-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-morpholin-4-ylethoxy)phenyl]-2-ethoxycyclopropane-1-carboxamide
CID 163276893
N-[4-[2-(azetidin-1-yl)ethoxy]-3-(4,6-dimethylpyrimidin-5-yl)phenyl]-4-methylbenzamide
CID 163277063
N-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-methylpyrrole-2-carboxamide
CID 163276830
N-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-fluoropyridine-3-carboxamide
CID 163276752
N-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-methyl-1,2-oxazole-4-carboxamide
CID 176870037
N-[4-[2-(azetidin-1-yl)ethoxy]-3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]cyclopropanecarboxamide
CID 163277132
2-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-N-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]acetamide
CID 176870040
1-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]cyclopropane-1-carboxamide
CID 175885332
N-[3-(4,6-dimethylpyrimidin-5-yl)-4-[2-(2-methoxyethylamino)ethoxy]phenyl]cyclopropanecarboxamide
CID 163277064
N-[3-(4,6-dimethylpyrimidin-5-yl)-4-[2-[methyl(2-methylsulfinylethyl)amino]ethoxy]phenyl]cyclopropanecarboxamide
CID 163276973

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-N-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-fluorocyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2S)-N-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-fluorocyclopropane-1-carboxamide (CID 163276956) is cis-(1S,2S)-N-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-fluorocyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2S)-N-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-fluorocyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2S)-N-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-fluorocyclopropane-1-carboxamide is Cc1ncnc(C)c1-c1cc(NC(=O)[C@@H]2C[C@@H]2F)ccc1OCCN1CCCC1.
What is the InChIKey of cis-(1S,2S)-N-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-fluorocyclopropane-1-carboxamide?
The InChIKey is NIFXNCLQMZWWSZ-MJGOQNOKSA-N. The full InChI is InChI=1S/C22H27FN4O2/c1-14-21(15(2)25-13-24-14)18-11-16(26-22(28)17-12-19(17)23)5-6-20(18)29-10-9-27-7-3-4-8-27/h5-6,11,13,17,19H,3-4,7-10,12H2,1-2H3,(H,26,28)/t17-,19+/m1/s1.
What are the key properties of cis-(1S,2S)-N-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-fluorocyclopropane-1-carboxamide?
cis-(1S,2S)-N-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-fluorocyclopropane-1-carboxamide has a molecular weight of 398.48 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-N-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 163276956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).