N-[3-fluoro-4-[(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]-1,2,6-trimethyl-4-oxoquinoline-3-carboxamide

C31H24FN5O3 — CID 126617627

IUPACN-[3-fluoro-4-[(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]-1,2,6-trimethyl-4-oxoquinoline-3-carboxamide
SMILESCc1ccc2c(c1)c(=O)c(C(=O)Nc1ccc(Oc3ncnc4[nH]cc(-c5ccccc5)c34)c(F)c1)c(C)n2C
InChIInChI=1S/C31H24FN5O3/c1-17-9-11-24-21(13-17)28(38)26(18(2)37(24)3)30(39)36-20-10-12-25(23(32)14-20)40-31-27-22(19-7-5-4-6-8-19)15-33-29(27)34-16-35-31/h4-16H,1-3H3,(H,36,39)(H,33,34,35)
InChIKeyMTTPWOCJHAPHRU-UHFFFAOYSA-N
MW533.56 g/mol
LogP6.28
Rot. Bonds5

About N-[3-fluoro-4-[(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]-1,2,6-trimethyl-4-oxoquinoline-3-carboxamide

N-[3-fluoro-4-[(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]-1,2,6-trimethyl-4-oxoquinoline-3-carboxamide (PubChem CID 126617627) has the molecular formula C31H24FN5O3 and a molecular weight of 533.56 g/mol. Its IUPAC name is N-[3-fluoro-4-[(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]-1,2,6-trimethyl-4-oxoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-4-[(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]-1,2,6-trimethyl-4-oxoquinoline-3-carboxamide
PubChem CID126617627
Molecular FormulaC31H24FN5O3
Molecular Weight533.56 g/mol
Exact Mass533.19
IUPAC NameN-[3-fluoro-4-[(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]-1,2,6-trimethyl-4-oxoquinoline-3-carboxamide
SMILESCc1ccc2c(c1)c(=O)c(C(=O)Nc1ccc(Oc3ncnc4[nH]cc(-c5ccccc5)c34)c(F)c1)c(C)n2C
InChIInChI=1S/C31H24FN5O3/c1-17-9-11-24-21(13-17)28(38)26(18(2)37(24)3)30(39)36-20-10-12-25(23(32)14-20)40-31-27-22(19-7-5-4-6-8-19)15-33-29(27)34-16-35-31/h4-16H,1-3H3,(H,36,39)(H,33,34,35)
InChIKeyMTTPWOCJHAPHRU-UHFFFAOYSA-N
XLogP6.28
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.56
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]-1,2,6-trimethyl-4-oxoquinoline-3-carboxamide?
The IUPAC name of N-[3-fluoro-4-[(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]-1,2,6-trimethyl-4-oxoquinoline-3-carboxamide (CID 126617627) is N-[3-fluoro-4-[(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]-1,2,6-trimethyl-4-oxoquinoline-3-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-[(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]-1,2,6-trimethyl-4-oxoquinoline-3-carboxamide?
The canonical SMILES for N-[3-fluoro-4-[(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]-1,2,6-trimethyl-4-oxoquinoline-3-carboxamide is Cc1ccc2c(c1)c(=O)c(C(=O)Nc1ccc(Oc3ncnc4[nH]cc(-c5ccccc5)c34)c(F)c1)c(C)n2C.
What is the InChIKey of N-[3-fluoro-4-[(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]-1,2,6-trimethyl-4-oxoquinoline-3-carboxamide?
The InChIKey is MTTPWOCJHAPHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24FN5O3/c1-17-9-11-24-21(13-17)28(38)26(18(2)37(24)3)30(39)36-20-10-12-25(23(32)14-20)40-31-27-22(19-7-5-4-6-8-19)15-33-29(27)34-16-35-31/h4-16H,1-3H3,(H,36,39)(H,33,34,35).
What are the key properties of N-[3-fluoro-4-[(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]-1,2,6-trimethyl-4-oxoquinoline-3-carboxamide?
N-[3-fluoro-4-[(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]-1,2,6-trimethyl-4-oxoquinoline-3-carboxamide has a molecular weight of 533.56 g/mol, XLogP of 6.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]-1,2,6-trimethyl-4-oxoquinoline-3-carboxamide is sourced from PubChem (CID 126617627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).