(3R)-1-[[1-chloro-6-[(3-chloro-1-propan-2-ylindazol-5-yl)methoxy]-3,4-dihydronaphthalen-2-yl]methyl]pyrrolidine-3-carboxylic acid

C27H29Cl2N3O3 — CID 78322579

IUPAC(3R)-1-[[1-chloro-6-[(3-chloro-1-propan-2-ylindazol-5-yl)methoxy]-3,4-dihydronaphthalen-2-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)n1nc(Cl)c2cc(COc3ccc4c(c3)CCC(CN3CC[C@@H](C(=O)O)C3)=C4Cl)ccc21
InChIInChI=1S/C27H29Cl2N3O3/c1-16(2)32-24-8-3-17(11-23(24)26(29)30-32)15-35-21-6-7-22-18(12-21)4-5-19(25(22)28)13-31-10-9-20(14-31)27(33)34/h3,6-8,11-12,16,20H,4-5,9-10,13-15H2,1-2H3,(H,33,34)/t20-/m1/s1
InChIKeyZFICNYPHQXTJLJ-HXUWFJFHSA-N
MW514.45 g/mol
LogP6.15
Rot. Bonds7

About (3R)-1-[[1-chloro-6-[(3-chloro-1-propan-2-ylindazol-5-yl)methoxy]-3,4-dihydronaphthalen-2-yl]methyl]pyrrolidine-3-carboxylic acid

(3R)-1-[[1-chloro-6-[(3-chloro-1-propan-2-ylindazol-5-yl)methoxy]-3,4-dihydronaphthalen-2-yl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 78322579) has the molecular formula C27H29Cl2N3O3 and a molecular weight of 514.45 g/mol. Its IUPAC name is (3R)-1-[[1-chloro-6-[(3-chloro-1-propan-2-ylindazol-5-yl)methoxy]-3,4-dihydronaphthalen-2-yl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[[1-chloro-6-[(3-chloro-1-propan-2-ylindazol-5-yl)methoxy]-3,4-dihydronaphthalen-2-yl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID78322579
Molecular FormulaC27H29Cl2N3O3
Molecular Weight514.45 g/mol
Exact Mass513.16
IUPAC Name(3R)-1-[[1-chloro-6-[(3-chloro-1-propan-2-ylindazol-5-yl)methoxy]-3,4-dihydronaphthalen-2-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)n1nc(Cl)c2cc(COc3ccc4c(c3)CCC(CN3CC[C@@H](C(=O)O)C3)=C4Cl)ccc21
InChIInChI=1S/C27H29Cl2N3O3/c1-16(2)32-24-8-3-17(11-23(24)26(29)30-32)15-35-21-6-7-22-18(12-21)4-5-19(25(22)28)13-31-10-9-20(14-31)27(33)34/h3,6-8,11-12,16,20H,4-5,9-10,13-15H2,1-2H3,(H,33,34)/t20-/m1/s1
InChIKeyZFICNYPHQXTJLJ-HXUWFJFHSA-N
XLogP6.15
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.45
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R)-1-[[1-chloro-6-[(3-chloro-1-propan-2-ylindazol-5-yl)methoxy]-3,4-dihydronaphthalen-2-yl]methyl]pyrrolidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[1-chloro-6-[(3-chloro-1-propan-2-ylindazol-5-yl)methoxy]-3,4-dihydronaphthalen-2-yl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[[1-chloro-6-[(3-chloro-1-propan-2-ylindazol-5-yl)methoxy]-3,4-dihydronaphthalen-2-yl]methyl]pyrrolidine-3-carboxylic acid (CID 78322579) is (3R)-1-[[1-chloro-6-[(3-chloro-1-propan-2-ylindazol-5-yl)methoxy]-3,4-dihydronaphthalen-2-yl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[[1-chloro-6-[(3-chloro-1-propan-2-ylindazol-5-yl)methoxy]-3,4-dihydronaphthalen-2-yl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[[1-chloro-6-[(3-chloro-1-propan-2-ylindazol-5-yl)methoxy]-3,4-dihydronaphthalen-2-yl]methyl]pyrrolidine-3-carboxylic acid is CC(C)n1nc(Cl)c2cc(COc3ccc4c(c3)CCC(CN3CC[C@@H](C(=O)O)C3)=C4Cl)ccc21.
What is the InChIKey of (3R)-1-[[1-chloro-6-[(3-chloro-1-propan-2-ylindazol-5-yl)methoxy]-3,4-dihydronaphthalen-2-yl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is ZFICNYPHQXTJLJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H29Cl2N3O3/c1-16(2)32-24-8-3-17(11-23(24)26(29)30-32)15-35-21-6-7-22-18(12-21)4-5-19(25(22)28)13-31-10-9-20(14-31)27(33)34/h3,6-8,11-12,16,20H,4-5,9-10,13-15H2,1-2H3,(H,33,34)/t20-/m1/s1.
What are the key properties of (3R)-1-[[1-chloro-6-[(3-chloro-1-propan-2-ylindazol-5-yl)methoxy]-3,4-dihydronaphthalen-2-yl]methyl]pyrrolidine-3-carboxylic acid?
(3R)-1-[[1-chloro-6-[(3-chloro-1-propan-2-ylindazol-5-yl)methoxy]-3,4-dihydronaphthalen-2-yl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 514.45 g/mol, XLogP of 6.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[1-chloro-6-[(3-chloro-1-propan-2-ylindazol-5-yl)methoxy]-3,4-dihydronaphthalen-2-yl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 78322579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).