6-chloro-3-[(1R)-1-[3,6-dimethyl-2-[2-(oxetan-3-yl)indazol-5-yl]-4-oxochromen-8-yl]ethoxy]pyridine-2-carboxamide

C29H25ClN4O5 — CID 171549435

IUPAC6-chloro-3-[(1R)-1-[3,6-dimethyl-2-[2-(oxetan-3-yl)indazol-5-yl]-4-oxochromen-8-yl]ethoxy]pyridine-2-carboxamide
SMILESCc1cc([C@@H](C)Oc2ccc(Cl)nc2C(N)=O)c2oc(-c3ccc4nn(C5COC5)cc4c3)c(C)c(=O)c2c1
InChIInChI=1S/C29H25ClN4O5/c1-14-8-20(16(3)38-23-6-7-24(30)32-25(23)29(31)36)28-21(9-14)26(35)15(2)27(39-28)17-4-5-22-18(10-17)11-34(33-22)19-12-37-13-19/h4-11,16,19H,12-13H2,1-3H3,(H2,31,36)/t16-/m1/s1
InChIKeyPWXVVYQUUFKADD-MRXNPFEDSA-N
MW545.00 g/mol
LogP5.29
Rot. Bonds6

About 6-chloro-3-[(1R)-1-[3,6-dimethyl-2-[2-(oxetan-3-yl)indazol-5-yl]-4-oxochromen-8-yl]ethoxy]pyridine-2-carboxamide

6-chloro-3-[(1R)-1-[3,6-dimethyl-2-[2-(oxetan-3-yl)indazol-5-yl]-4-oxochromen-8-yl]ethoxy]pyridine-2-carboxamide (PubChem CID 171549435) has the molecular formula C29H25ClN4O5 and a molecular weight of 545.00 g/mol. Its IUPAC name is 6-chloro-3-[(1R)-1-[3,6-dimethyl-2-[2-(oxetan-3-yl)indazol-5-yl]-4-oxochromen-8-yl]ethoxy]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-chloro-3-[(1R)-1-[3,6-dimethyl-2-[2-(oxetan-3-yl)indazol-5-yl]-4-oxochromen-8-yl]ethoxy]pyridine-2-carboxamide
PubChem CID171549435
Molecular FormulaC29H25ClN4O5
Molecular Weight545.00 g/mol
Exact Mass544.15
IUPAC Name6-chloro-3-[(1R)-1-[3,6-dimethyl-2-[2-(oxetan-3-yl)indazol-5-yl]-4-oxochromen-8-yl]ethoxy]pyridine-2-carboxamide
SMILESCc1cc([C@@H](C)Oc2ccc(Cl)nc2C(N)=O)c2oc(-c3ccc4nn(C5COC5)cc4c3)c(C)c(=O)c2c1
InChIInChI=1S/C29H25ClN4O5/c1-14-8-20(16(3)38-23-6-7-24(30)32-25(23)29(31)36)28-21(9-14)26(35)15(2)27(39-28)17-4-5-22-18(10-17)11-34(33-22)19-12-37-13-19/h4-11,16,19H,12-13H2,1-3H3,(H2,31,36)/t16-/m1/s1
InChIKeyPWXVVYQUUFKADD-MRXNPFEDSA-N
XLogP5.29
TPSA122.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.00
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(1R)-1-[3,6-dimethyl-2-[2-(oxetan-3-yl)indazol-5-yl]-4-oxochromen-8-yl]ethoxy]pyridine-2-carboxamide?
The IUPAC name of 6-chloro-3-[(1R)-1-[3,6-dimethyl-2-[2-(oxetan-3-yl)indazol-5-yl]-4-oxochromen-8-yl]ethoxy]pyridine-2-carboxamide (CID 171549435) is 6-chloro-3-[(1R)-1-[3,6-dimethyl-2-[2-(oxetan-3-yl)indazol-5-yl]-4-oxochromen-8-yl]ethoxy]pyridine-2-carboxamide.
What is the SMILES notation for 6-chloro-3-[(1R)-1-[3,6-dimethyl-2-[2-(oxetan-3-yl)indazol-5-yl]-4-oxochromen-8-yl]ethoxy]pyridine-2-carboxamide?
The canonical SMILES for 6-chloro-3-[(1R)-1-[3,6-dimethyl-2-[2-(oxetan-3-yl)indazol-5-yl]-4-oxochromen-8-yl]ethoxy]pyridine-2-carboxamide is Cc1cc([C@@H](C)Oc2ccc(Cl)nc2C(N)=O)c2oc(-c3ccc4nn(C5COC5)cc4c3)c(C)c(=O)c2c1.
What is the InChIKey of 6-chloro-3-[(1R)-1-[3,6-dimethyl-2-[2-(oxetan-3-yl)indazol-5-yl]-4-oxochromen-8-yl]ethoxy]pyridine-2-carboxamide?
The InChIKey is PWXVVYQUUFKADD-MRXNPFEDSA-N. The full InChI is InChI=1S/C29H25ClN4O5/c1-14-8-20(16(3)38-23-6-7-24(30)32-25(23)29(31)36)28-21(9-14)26(35)15(2)27(39-28)17-4-5-22-18(10-17)11-34(33-22)19-12-37-13-19/h4-11,16,19H,12-13H2,1-3H3,(H2,31,36)/t16-/m1/s1.
What are the key properties of 6-chloro-3-[(1R)-1-[3,6-dimethyl-2-[2-(oxetan-3-yl)indazol-5-yl]-4-oxochromen-8-yl]ethoxy]pyridine-2-carboxamide?
6-chloro-3-[(1R)-1-[3,6-dimethyl-2-[2-(oxetan-3-yl)indazol-5-yl]-4-oxochromen-8-yl]ethoxy]pyridine-2-carboxamide has a molecular weight of 545.00 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(1R)-1-[3,6-dimethyl-2-[2-(oxetan-3-yl)indazol-5-yl]-4-oxochromen-8-yl]ethoxy]pyridine-2-carboxamide is sourced from PubChem (CID 171549435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).