N-[4-chloro-2-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-5-ylcarbamoyl)phenyl]-3-(2-chlorophenyl)-1,2-oxazole-5-carboxamide

C24H14Cl2FN5O3 — CID 24811803

IUPACN-[4-chloro-2-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-5-ylcarbamoyl)phenyl]-3-(2-chlorophenyl)-1,2-oxazole-5-carboxamide
SMILESO=C(Nc1cc(C(=O)Nc2cnc3[nH]ccc3c2)c(Cl)cc1F)c1cc(-c2ccccc2Cl)no1
InChIInChI=1S/C24H14Cl2FN5O3/c25-16-4-2-1-3-14(16)19-10-21(35-32-19)24(34)31-20-8-15(17(26)9-18(20)27)23(33)30-13-7-12-5-6-28-22(12)29-11-13/h1-11H,(H,28,29)(H,30,33)(H,31,34)
InChIKeyZODLTDDNMDAPCS-UHFFFAOYSA-N
MW510.31 g/mol
LogP6.17
Rot. Bonds5

About N-[4-chloro-2-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-5-ylcarbamoyl)phenyl]-3-(2-chlorophenyl)-1,2-oxazole-5-carboxamide

N-[4-chloro-2-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-5-ylcarbamoyl)phenyl]-3-(2-chlorophenyl)-1,2-oxazole-5-carboxamide (PubChem CID 24811803) has the molecular formula C24H14Cl2FN5O3 and a molecular weight of 510.31 g/mol. Its IUPAC name is N-[4-chloro-2-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-5-ylcarbamoyl)phenyl]-3-(2-chlorophenyl)-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-2-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-5-ylcarbamoyl)phenyl]-3-(2-chlorophenyl)-1,2-oxazole-5-carboxamide
PubChem CID24811803
Molecular FormulaC24H14Cl2FN5O3
Molecular Weight510.31 g/mol
Exact Mass509.05
IUPAC NameN-[4-chloro-2-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-5-ylcarbamoyl)phenyl]-3-(2-chlorophenyl)-1,2-oxazole-5-carboxamide
SMILESO=C(Nc1cc(C(=O)Nc2cnc3[nH]ccc3c2)c(Cl)cc1F)c1cc(-c2ccccc2Cl)no1
InChIInChI=1S/C24H14Cl2FN5O3/c25-16-4-2-1-3-14(16)19-10-21(35-32-19)24(34)31-20-8-15(17(26)9-18(20)27)23(33)30-13-7-12-5-6-28-22(12)29-11-13/h1-11H,(H,28,29)(H,30,33)(H,31,34)
InChIKeyZODLTDDNMDAPCS-UHFFFAOYSA-N
XLogP6.17
TPSA112.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.31
LogP ≤ 56.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-4-fluoro-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)-5-[(2,4,5-trimethoxybenzoyl)amino]benzamide
CID 24811698
2-chloro-4-fluoro-5-[3-(2-methoxyphenyl)prop-2-enoylamino]-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide
CID 67007164
2-chloro-5-[(2,4-difluorobenzoyl)-(difluoromethyl)amino]-4-fluoro-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide
CID 24811799
2-bromo-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide
CID 70866161
3-amino-6-chloro-2-fluoro-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide
CID 89151606
3-(chloromethylsulfonylamino)-2,6-difluoro-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide
CID 58251997
3-(2-chlorophenyl)-N-(4-propan-2-yloxyphenyl)-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 162333534
2,6-dichloro-3-(propylsulfonylamino)-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide
CID 56675551
4-tert-butyl-2-methyl-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide
CID 70931081
4-chloro-1-N-[3-(2-cyanopropan-2-yl)phenyl]-3-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzene-1,3-dicarboxamide
CID 24812016
3-(2-chlorophenyl)-N-(3,4-difluorophenyl)-1H-pyrazole-5-carboxamide
CID 46920076
methyl 2-[[3-(4-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]benzoate
CID 17096031

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-5-ylcarbamoyl)phenyl]-3-(2-chlorophenyl)-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[4-chloro-2-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-5-ylcarbamoyl)phenyl]-3-(2-chlorophenyl)-1,2-oxazole-5-carboxamide (CID 24811803) is N-[4-chloro-2-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-5-ylcarbamoyl)phenyl]-3-(2-chlorophenyl)-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[4-chloro-2-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-5-ylcarbamoyl)phenyl]-3-(2-chlorophenyl)-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[4-chloro-2-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-5-ylcarbamoyl)phenyl]-3-(2-chlorophenyl)-1,2-oxazole-5-carboxamide is O=C(Nc1cc(C(=O)Nc2cnc3[nH]ccc3c2)c(Cl)cc1F)c1cc(-c2ccccc2Cl)no1.
What is the InChIKey of N-[4-chloro-2-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-5-ylcarbamoyl)phenyl]-3-(2-chlorophenyl)-1,2-oxazole-5-carboxamide?
The InChIKey is ZODLTDDNMDAPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14Cl2FN5O3/c25-16-4-2-1-3-14(16)19-10-21(35-32-19)24(34)31-20-8-15(17(26)9-18(20)27)23(33)30-13-7-12-5-6-28-22(12)29-11-13/h1-11H,(H,28,29)(H,30,33)(H,31,34).
What are the key properties of N-[4-chloro-2-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-5-ylcarbamoyl)phenyl]-3-(2-chlorophenyl)-1,2-oxazole-5-carboxamide?
N-[4-chloro-2-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-5-ylcarbamoyl)phenyl]-3-(2-chlorophenyl)-1,2-oxazole-5-carboxamide has a molecular weight of 510.31 g/mol, XLogP of 6.17, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-5-ylcarbamoyl)phenyl]-3-(2-chlorophenyl)-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 24811803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).