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

C25H17ClFN5O3 — CID 24811695

IUPACN-[4-chloro-2-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-5-ylcarbamoyl)phenyl]-4-methoxyquinoline-2-carboxamide
SMILESCOc1cc(C(=O)Nc2cc(C(=O)Nc3cnc4[nH]ccc4c3)c(Cl)cc2F)nc2ccccc12
InChIInChI=1S/C25H17ClFN5O3/c1-35-22-11-21(31-19-5-3-2-4-15(19)22)25(34)32-20-9-16(17(26)10-18(20)27)24(33)30-14-8-13-6-7-28-23(13)29-12-14/h2-12H,1H3,(H,28,29)(H,30,33)(H,32,34)
InChIKeyJUSBEQCUMLPLJH-UHFFFAOYSA-N
MW489.89 g/mol
LogP5.42
Rot. Bonds5

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

N-[4-chloro-2-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-5-ylcarbamoyl)phenyl]-4-methoxyquinoline-2-carboxamide (PubChem CID 24811695) has the molecular formula C25H17ClFN5O3 and a molecular weight of 489.89 g/mol. Its IUPAC name is N-[4-chloro-2-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-5-ylcarbamoyl)phenyl]-4-methoxyquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-2-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-5-ylcarbamoyl)phenyl]-4-methoxyquinoline-2-carboxamide
PubChem CID24811695
Molecular FormulaC25H17ClFN5O3
Molecular Weight489.89 g/mol
Exact Mass489.10
IUPAC NameN-[4-chloro-2-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-5-ylcarbamoyl)phenyl]-4-methoxyquinoline-2-carboxamide
SMILESCOc1cc(C(=O)Nc2cc(C(=O)Nc3cnc4[nH]ccc4c3)c(Cl)cc2F)nc2ccccc12
InChIInChI=1S/C25H17ClFN5O3/c1-35-22-11-21(31-19-5-3-2-4-15(19)22)25(34)32-20-9-16(17(26)10-18(20)27)24(33)30-14-8-13-6-7-28-23(13)29-12-14/h2-12H,1H3,(H,28,29)(H,30,33)(H,32,34)
InChIKeyJUSBEQCUMLPLJH-UHFFFAOYSA-N
XLogP5.42
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.89
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-5-ylcarbamoyl)phenyl]-4-methoxyquinoline-2-carboxamide?
The IUPAC name of N-[4-chloro-2-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-5-ylcarbamoyl)phenyl]-4-methoxyquinoline-2-carboxamide (CID 24811695) is N-[4-chloro-2-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-5-ylcarbamoyl)phenyl]-4-methoxyquinoline-2-carboxamide.
What is the SMILES notation for N-[4-chloro-2-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-5-ylcarbamoyl)phenyl]-4-methoxyquinoline-2-carboxamide?
The canonical SMILES for N-[4-chloro-2-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-5-ylcarbamoyl)phenyl]-4-methoxyquinoline-2-carboxamide is COc1cc(C(=O)Nc2cc(C(=O)Nc3cnc4[nH]ccc4c3)c(Cl)cc2F)nc2ccccc12.
What is the InChIKey of N-[4-chloro-2-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-5-ylcarbamoyl)phenyl]-4-methoxyquinoline-2-carboxamide?
The InChIKey is JUSBEQCUMLPLJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClFN5O3/c1-35-22-11-21(31-19-5-3-2-4-15(19)22)25(34)32-20-9-16(17(26)10-18(20)27)24(33)30-14-8-13-6-7-28-23(13)29-12-14/h2-12H,1H3,(H,28,29)(H,30,33)(H,32,34).
What are the key properties of N-[4-chloro-2-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-5-ylcarbamoyl)phenyl]-4-methoxyquinoline-2-carboxamide?
N-[4-chloro-2-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-5-ylcarbamoyl)phenyl]-4-methoxyquinoline-2-carboxamide has a molecular weight of 489.89 g/mol, XLogP of 5.42, 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]-4-methoxyquinoline-2-carboxamide is sourced from PubChem (CID 24811695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).