trans-(1R,2R)-2-[5-[[(1R)-4-[2,6-dimethyl-4-[(3-methyloxetan-3-yl)methoxy]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-2-pyridinyl]cyclopropane-1-carboxylic acid

C31H33FN2O4 — CID 142357571

IUPACtrans-(1R,2R)-2-[5-[[(1R)-4-[2,6-dimethyl-4-[(3-methyloxetan-3-yl)methoxy]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-2-pyridinyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(OCC2(C)COC2)cc(C)c1-c1ccc(F)c2c1CC[C@H]2Nc1ccc([C@@H]2C[C@H]2C(=O)O)nc1
InChIInChI=1S/C31H33FN2O4/c1-17-10-20(38-16-31(3)14-37-15-31)11-18(2)28(17)21-5-7-25(32)29-22(21)6-9-27(29)34-19-4-8-26(33-13-19)23-12-24(23)30(35)36/h4-5,7-8,10-11,13,23-24,27,34H,6,9,12,14-16H2,1-3H3,(H,35,36)/t23-,24-,27-/m1/s1
InChIKeyUEXYDDXJEUXEPZ-FKCDAAJZSA-N
MW516.61 g/mol
LogP6.21
Rot. Bonds8

About trans-(1R,2R)-2-[5-[[(1R)-4-[2,6-dimethyl-4-[(3-methyloxetan-3-yl)methoxy]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-2-pyridinyl]cyclopropane-1-carboxylic acid

trans-(1R,2R)-2-[5-[[(1R)-4-[2,6-dimethyl-4-[(3-methyloxetan-3-yl)methoxy]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-2-pyridinyl]cyclopropane-1-carboxylic acid (PubChem CID 142357571) has the molecular formula C31H33FN2O4 and a molecular weight of 516.61 g/mol. Its IUPAC name is trans-(1R,2R)-2-[5-[[(1R)-4-[2,6-dimethyl-4-[(3-methyloxetan-3-yl)methoxy]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-2-pyridinyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[5-[[(1R)-4-[2,6-dimethyl-4-[(3-methyloxetan-3-yl)methoxy]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-2-pyridinyl]cyclopropane-1-carboxylic acid
PubChem CID142357571
Molecular FormulaC31H33FN2O4
Molecular Weight516.61 g/mol
Exact Mass516.24
IUPAC Nametrans-(1R,2R)-2-[5-[[(1R)-4-[2,6-dimethyl-4-[(3-methyloxetan-3-yl)methoxy]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-2-pyridinyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(OCC2(C)COC2)cc(C)c1-c1ccc(F)c2c1CC[C@H]2Nc1ccc([C@@H]2C[C@H]2C(=O)O)nc1
InChIInChI=1S/C31H33FN2O4/c1-17-10-20(38-16-31(3)14-37-15-31)11-18(2)28(17)21-5-7-25(32)29-22(21)6-9-27(29)34-19-4-8-26(33-13-19)23-12-24(23)30(35)36/h4-5,7-8,10-11,13,23-24,27,34H,6,9,12,14-16H2,1-3H3,(H,35,36)/t23-,24-,27-/m1/s1
InChIKeyUEXYDDXJEUXEPZ-FKCDAAJZSA-N
XLogP6.21
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.61
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze trans-(1R,2R)-2-[5-[[(1R)-4-[2,6-dimethyl-4-[(3-methyloxetan-3-yl)methoxy]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-2-pyridinyl]cyclopropane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[5-[[(1R)-4-[2,6-dimethyl-4-[(3-methyloxetan-3-yl)methoxy]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-2-pyridinyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[5-[[(1R)-4-[2,6-dimethyl-4-[(3-methyloxetan-3-yl)methoxy]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-2-pyridinyl]cyclopropane-1-carboxylic acid (CID 142357571) is trans-(1R,2R)-2-[5-[[(1R)-4-[2,6-dimethyl-4-[(3-methyloxetan-3-yl)methoxy]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-2-pyridinyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[5-[[(1R)-4-[2,6-dimethyl-4-[(3-methyloxetan-3-yl)methoxy]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-2-pyridinyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[5-[[(1R)-4-[2,6-dimethyl-4-[(3-methyloxetan-3-yl)methoxy]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-2-pyridinyl]cyclopropane-1-carboxylic acid is Cc1cc(OCC2(C)COC2)cc(C)c1-c1ccc(F)c2c1CC[C@H]2Nc1ccc([C@@H]2C[C@H]2C(=O)O)nc1.
What is the InChIKey of trans-(1R,2R)-2-[5-[[(1R)-4-[2,6-dimethyl-4-[(3-methyloxetan-3-yl)methoxy]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-2-pyridinyl]cyclopropane-1-carboxylic acid?
The InChIKey is UEXYDDXJEUXEPZ-FKCDAAJZSA-N. The full InChI is InChI=1S/C31H33FN2O4/c1-17-10-20(38-16-31(3)14-37-15-31)11-18(2)28(17)21-5-7-25(32)29-22(21)6-9-27(29)34-19-4-8-26(33-13-19)23-12-24(23)30(35)36/h4-5,7-8,10-11,13,23-24,27,34H,6,9,12,14-16H2,1-3H3,(H,35,36)/t23-,24-,27-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[5-[[(1R)-4-[2,6-dimethyl-4-[(3-methyloxetan-3-yl)methoxy]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-2-pyridinyl]cyclopropane-1-carboxylic acid?
trans-(1R,2R)-2-[5-[[(1R)-4-[2,6-dimethyl-4-[(3-methyloxetan-3-yl)methoxy]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-2-pyridinyl]cyclopropane-1-carboxylic acid has a molecular weight of 516.61 g/mol, XLogP of 6.21, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[5-[[(1R)-4-[2,6-dimethyl-4-[(3-methyloxetan-3-yl)methoxy]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-2-pyridinyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 142357571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).