N-[(1S)-1-[4-[(3R)-1-(6-cyclopentyl-5-fluoropyrimidin-4-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

C23H29FN4O2 — CID 91825310

IUPACN-[(1S)-1-[4-[(3R)-1-(6-cyclopentyl-5-fluoropyrimidin-4-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(C4CCCC4)c3F)C2)cc1
InChIInChI=1S/C23H29FN4O2/c1-15(27-16(2)29)17-7-9-19(10-8-17)30-20-11-12-28(13-20)23-21(24)22(25-14-26-23)18-5-3-4-6-18/h7-10,14-15,18,20H,3-6,11-13H2,1-2H3,(H,27,29)/t15-,20+/m0/s1
InChIKeyCFIDNHFLDMMECM-MGPUTAFESA-N
MW412.51 g/mol
LogP4.13
Rot. Bonds6

About N-[(1S)-1-[4-[(3R)-1-(6-cyclopentyl-5-fluoropyrimidin-4-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

N-[(1S)-1-[4-[(3R)-1-(6-cyclopentyl-5-fluoropyrimidin-4-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (PubChem CID 91825310) has the molecular formula C23H29FN4O2 and a molecular weight of 412.51 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(3R)-1-(6-cyclopentyl-5-fluoropyrimidin-4-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[(3R)-1-(6-cyclopentyl-5-fluoropyrimidin-4-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
PubChem CID91825310
Molecular FormulaC23H29FN4O2
Molecular Weight412.51 g/mol
Exact Mass412.23
IUPAC NameN-[(1S)-1-[4-[(3R)-1-(6-cyclopentyl-5-fluoropyrimidin-4-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(C4CCCC4)c3F)C2)cc1
InChIInChI=1S/C23H29FN4O2/c1-15(27-16(2)29)17-7-9-19(10-8-17)30-20-11-12-28(13-20)23-21(24)22(25-14-26-23)18-5-3-4-6-18/h7-10,14-15,18,20H,3-6,11-13H2,1-2H3,(H,27,29)/t15-,20+/m0/s1
InChIKeyCFIDNHFLDMMECM-MGPUTAFESA-N
XLogP4.13
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1R)-2-[[6-(4-ethoxy-3-fluorophenyl)pyrimidin-4-yl]amino]-1-phenylethanol
CID 57918516
(4S)-3-[2-[[(1S)-1-(4-phenoxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89489748
(4S)-3-[2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89490149
(2S)-1-[2-fluoro-4-(2-propan-2-ylpyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-amine
CID 135390126
(2S)-N-(3-ethoxypropyl)-4-methyl-2-(6-propyl-2-(4-(4-(trifluoromethoxy)phenyl)-1H-imidazol-1-yl)pyrimidin-4-ylamino)pentanamide
CID 11635447
(2S)-N-(3-ethoxypropyl)-4-methyl-2-(6-methyl-2-(4-(4-(trifluoromethoxy)phenyl)-1H-imidazol-1-yl)pyrimidin-4-ylamino)pentanamide
CID 11656697
1-[(3S,3aR,6S,6aR)-3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-ethylurea
CID 11941655
N-(1-(4-(4-fluorophenoxy)phenyl)propyl)-6-methylpyrimidin-4-amine
CID 16076208
N-(1-(4-(4-fluorophenoxy)phenyl)propyl)-6-propylpyrimidin-4-amine
CID 16076209
N-[1-[4-(4-fluorophenoxy)phenyl]propyl]-6-(methoxymethyl)pyrimidin-4-amine
CID 16076210
Carbamic acid, [2-[2-(acetylmethylamino)ethoxy]ethyl]methyl-, 4-[1-[(5-chloro-6-ethyl-4-pyrimidinyl)amino]ethyl]phenyl ester
CID 16076216
Carbamic acid, [3-(acetylmethylamino)propyl]methyl-, 4-[1-[(5-chloro-6-ethyl-4-pyrimidinyl)amino]ethyl]phenyl ester
CID 16076217

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[(3R)-1-(6-cyclopentyl-5-fluoropyrimidin-4-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The IUPAC name of N-[(1S)-1-[4-[(3R)-1-(6-cyclopentyl-5-fluoropyrimidin-4-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (CID 91825310) is N-[(1S)-1-[4-[(3R)-1-(6-cyclopentyl-5-fluoropyrimidin-4-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[4-[(3R)-1-(6-cyclopentyl-5-fluoropyrimidin-4-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The canonical SMILES for N-[(1S)-1-[4-[(3R)-1-(6-cyclopentyl-5-fluoropyrimidin-4-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(C4CCCC4)c3F)C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[(3R)-1-(6-cyclopentyl-5-fluoropyrimidin-4-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The InChIKey is CFIDNHFLDMMECM-MGPUTAFESA-N. The full InChI is InChI=1S/C23H29FN4O2/c1-15(27-16(2)29)17-7-9-19(10-8-17)30-20-11-12-28(13-20)23-21(24)22(25-14-26-23)18-5-3-4-6-18/h7-10,14-15,18,20H,3-6,11-13H2,1-2H3,(H,27,29)/t15-,20+/m0/s1.
What are the key properties of N-[(1S)-1-[4-[(3R)-1-(6-cyclopentyl-5-fluoropyrimidin-4-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
N-[(1S)-1-[4-[(3R)-1-(6-cyclopentyl-5-fluoropyrimidin-4-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide has a molecular weight of 412.51 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[(3R)-1-(6-cyclopentyl-5-fluoropyrimidin-4-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 91825310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).