(1S,1aS,6aR)-4-[[2-fluoro-5-[6-(4-hydroxypiperidin-1-yl)-2-methyl-3-pyridinyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid

C29H29FN2O4 — CID 118182741

IUPAC(1S,1aS,6aR)-4-[[2-fluoro-5-[6-(4-hydroxypiperidin-1-yl)-2-methyl-3-pyridinyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
SMILESCc1nc(N2CCC(O)CC2)ccc1-c1ccc(F)c(COc2ccc3c(c2)C[C@H]2[C@H](C(=O)O)[C@@H]32)c1
InChIInChI=1S/C29H29FN2O4/c1-16-22(5-7-26(31-16)32-10-8-20(33)9-11-32)17-2-6-25(30)19(12-17)15-36-21-3-4-23-18(13-21)14-24-27(23)28(24)29(34)35/h2-7,12-13,20,24,27-28,33H,8-11,14-15H2,1H3,(H,34,35)/t24-,27+,28+/m1/s1
InChIKeyNRNXWULLCQNASH-KGPYPHOUSA-N
MW488.56 g/mol
LogP4.71
Rot. Bonds6

About (1S,1aS,6aR)-4-[[2-fluoro-5-[6-(4-hydroxypiperidin-1-yl)-2-methyl-3-pyridinyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid

(1S,1aS,6aR)-4-[[2-fluoro-5-[6-(4-hydroxypiperidin-1-yl)-2-methyl-3-pyridinyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid (PubChem CID 118182741) has the molecular formula C29H29FN2O4 and a molecular weight of 488.56 g/mol. Its IUPAC name is (1S,1aS,6aR)-4-[[2-fluoro-5-[6-(4-hydroxypiperidin-1-yl)-2-methyl-3-pyridinyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,1aS,6aR)-4-[[2-fluoro-5-[6-(4-hydroxypiperidin-1-yl)-2-methyl-3-pyridinyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
PubChem CID118182741
Molecular FormulaC29H29FN2O4
Molecular Weight488.56 g/mol
Exact Mass488.21
IUPAC Name(1S,1aS,6aR)-4-[[2-fluoro-5-[6-(4-hydroxypiperidin-1-yl)-2-methyl-3-pyridinyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
SMILESCc1nc(N2CCC(O)CC2)ccc1-c1ccc(F)c(COc2ccc3c(c2)C[C@H]2[C@H](C(=O)O)[C@@H]32)c1
InChIInChI=1S/C29H29FN2O4/c1-16-22(5-7-26(31-16)32-10-8-20(33)9-11-32)17-2-6-25(30)19(12-17)15-36-21-3-4-23-18(13-21)14-24-27(23)28(24)29(34)35/h2-7,12-13,20,24,27-28,33H,8-11,14-15H2,1H3,(H,34,35)/t24-,27+,28+/m1/s1
InChIKeyNRNXWULLCQNASH-KGPYPHOUSA-N
XLogP4.71
TPSA82.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.56
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,1aS,6aR)-4-[[2-fluoro-5-[6-(4-hydroxypiperidin-1-yl)-2-methyl-3-pyridinyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid with MolForge

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Related Compounds

(1S,1aS,6aR)-4-[[2-fluoro-5-[2-methyl-6-[4-(methylsulfonylmethyl)piperidin-1-yl]-3-pyridinyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 118182824
4-[[2-fluoro-5-[6-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-methyl-3-pyridinyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 123690730
(1S,1aS,6aR)-4-[[2-fluoro-5-[2-methyl-6-(3-methylsulfonylazetidin-1-yl)-3-pyridinyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 118182731
(1S,1aS,6aR)-4-[[5-[6-(3-aminopropoxy)-2-methyl-3-pyridinyl]-2-fluorophenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 118182782
(1S,1aS,6aR)-4-[[2-fluoro-5-[6-(3-methoxypropoxy)-2-methyl-3-pyridinyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 129222505
1'-[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]spiro[indene-1,4'-piperidine]
CID 129222550
(1S,1aS,6aR)-4-[[2-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 118182733
(1S,1aS,6aR)-4-[[2-fluoro-5-(7-methyl-2-pyridin-4-yl-1,3-benzothiazol-6-yl)phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 118182803
ethyl (1S,1aS,6aR)-4-[[5-[6-[[(1R,2R,3S)-2,3-dihydroxycyclohexyl]methoxy]-2-methyl-3-pyridinyl]-2-fluorophenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate
CID 175699034
N-[[1-[5-[3-[[(6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]pyrrolidin-3-yl]methyl]methanesulfonamide
CID 166804489
N-[[1-[5-[3-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)-4-fluorophenyl]-6-methyl-2-pyridinyl]pyrrolidin-3-yl]methyl]methanesulfonamide
CID 144863722
4-[[5-[2,4-dimethyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]-2-fluorophenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 123817079

Frequently Asked Questions

What is the IUPAC name of (1S,1aS,6aR)-4-[[2-fluoro-5-[6-(4-hydroxypiperidin-1-yl)-2-methyl-3-pyridinyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid?
The IUPAC name of (1S,1aS,6aR)-4-[[2-fluoro-5-[6-(4-hydroxypiperidin-1-yl)-2-methyl-3-pyridinyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid (CID 118182741) is (1S,1aS,6aR)-4-[[2-fluoro-5-[6-(4-hydroxypiperidin-1-yl)-2-methyl-3-pyridinyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid.
What is the SMILES notation for (1S,1aS,6aR)-4-[[2-fluoro-5-[6-(4-hydroxypiperidin-1-yl)-2-methyl-3-pyridinyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid?
The canonical SMILES for (1S,1aS,6aR)-4-[[2-fluoro-5-[6-(4-hydroxypiperidin-1-yl)-2-methyl-3-pyridinyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid is Cc1nc(N2CCC(O)CC2)ccc1-c1ccc(F)c(COc2ccc3c(c2)C[C@H]2[C@H](C(=O)O)[C@@H]32)c1.
What is the InChIKey of (1S,1aS,6aR)-4-[[2-fluoro-5-[6-(4-hydroxypiperidin-1-yl)-2-methyl-3-pyridinyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid?
The InChIKey is NRNXWULLCQNASH-KGPYPHOUSA-N. The full InChI is InChI=1S/C29H29FN2O4/c1-16-22(5-7-26(31-16)32-10-8-20(33)9-11-32)17-2-6-25(30)19(12-17)15-36-21-3-4-23-18(13-21)14-24-27(23)28(24)29(34)35/h2-7,12-13,20,24,27-28,33H,8-11,14-15H2,1H3,(H,34,35)/t24-,27+,28+/m1/s1.
What are the key properties of (1S,1aS,6aR)-4-[[2-fluoro-5-[6-(4-hydroxypiperidin-1-yl)-2-methyl-3-pyridinyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid?
(1S,1aS,6aR)-4-[[2-fluoro-5-[6-(4-hydroxypiperidin-1-yl)-2-methyl-3-pyridinyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid has a molecular weight of 488.56 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,1aS,6aR)-4-[[2-fluoro-5-[6-(4-hydroxypiperidin-1-yl)-2-methyl-3-pyridinyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid is sourced from PubChem (CID 118182741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).