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

C27H21ClF2N4O4 — CID 171548964

IUPAC6-chloro-3-[(1R)-1-[2-[2-(difluoromethyl)indazol-5-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethoxy]pyridine-2-carboxamide
SMILESCc1cc([C@@H](C)Oc2ccc(Cl)nc2C(N)=O)c2oc(-c3ccc4nn(C(F)F)cc4c3)c(C)c(=O)c2c1
InChIInChI=1S/C27H21ClF2N4O4/c1-12-8-17(14(3)37-20-6-7-21(28)32-22(20)26(31)36)25-18(9-12)23(35)13(2)24(38-25)15-4-5-19-16(10-15)11-34(33-19)27(29)30/h4-11,14,27H,1-3H3,(H2,31,36)/t14-/m1/s1
InChIKeyBNPNPYODKDJSDP-CQSZACIVSA-N
MW538.94 g/mol
LogP6.11
Rot. Bonds6

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

6-chloro-3-[(1R)-1-[2-[2-(difluoromethyl)indazol-5-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethoxy]pyridine-2-carboxamide (PubChem CID 171548964) has the molecular formula C27H21ClF2N4O4 and a molecular weight of 538.94 g/mol. Its IUPAC name is 6-chloro-3-[(1R)-1-[2-[2-(difluoromethyl)indazol-5-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethoxy]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-chloro-3-[(1R)-1-[2-[2-(difluoromethyl)indazol-5-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethoxy]pyridine-2-carboxamide
PubChem CID171548964
Molecular FormulaC27H21ClF2N4O4
Molecular Weight538.94 g/mol
Exact Mass538.12
IUPAC Name6-chloro-3-[(1R)-1-[2-[2-(difluoromethyl)indazol-5-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethoxy]pyridine-2-carboxamide
SMILESCc1cc([C@@H](C)Oc2ccc(Cl)nc2C(N)=O)c2oc(-c3ccc4nn(C(F)F)cc4c3)c(C)c(=O)c2c1
InChIInChI=1S/C27H21ClF2N4O4/c1-12-8-17(14(3)37-20-6-7-21(28)32-22(20)26(31)36)25-18(9-12)23(35)13(2)24(38-25)15-4-5-19-16(10-15)11-34(33-19)27(29)30/h4-11,14,27H,1-3H3,(H2,31,36)/t14-/m1/s1
InChIKeyBNPNPYODKDJSDP-CQSZACIVSA-N
XLogP6.11
TPSA113.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.94
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[2-[2-(difluoromethyl)indazol-5-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethoxy]pyridine-2-carboxamide?
The IUPAC name of 6-chloro-3-[(1R)-1-[2-[2-(difluoromethyl)indazol-5-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethoxy]pyridine-2-carboxamide (CID 171548964) is 6-chloro-3-[(1R)-1-[2-[2-(difluoromethyl)indazol-5-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethoxy]pyridine-2-carboxamide.
What is the SMILES notation for 6-chloro-3-[(1R)-1-[2-[2-(difluoromethyl)indazol-5-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethoxy]pyridine-2-carboxamide?
The canonical SMILES for 6-chloro-3-[(1R)-1-[2-[2-(difluoromethyl)indazol-5-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethoxy]pyridine-2-carboxamide is Cc1cc([C@@H](C)Oc2ccc(Cl)nc2C(N)=O)c2oc(-c3ccc4nn(C(F)F)cc4c3)c(C)c(=O)c2c1.
What is the InChIKey of 6-chloro-3-[(1R)-1-[2-[2-(difluoromethyl)indazol-5-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethoxy]pyridine-2-carboxamide?
The InChIKey is BNPNPYODKDJSDP-CQSZACIVSA-N. The full InChI is InChI=1S/C27H21ClF2N4O4/c1-12-8-17(14(3)37-20-6-7-21(28)32-22(20)26(31)36)25-18(9-12)23(35)13(2)24(38-25)15-4-5-19-16(10-15)11-34(33-19)27(29)30/h4-11,14,27H,1-3H3,(H2,31,36)/t14-/m1/s1.
What are the key properties of 6-chloro-3-[(1R)-1-[2-[2-(difluoromethyl)indazol-5-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethoxy]pyridine-2-carboxamide?
6-chloro-3-[(1R)-1-[2-[2-(difluoromethyl)indazol-5-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethoxy]pyridine-2-carboxamide has a molecular weight of 538.94 g/mol, XLogP of 6.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(1R)-1-[2-[2-(difluoromethyl)indazol-5-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethoxy]pyridine-2-carboxamide is sourced from PubChem (CID 171548964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).