methyl 3-[(4-methoxybenzoyl)amino]-1-methyl-5-(4-pyrazol-1-ylbutan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate

C25H28N6O4 — CID 45162881

IUPACmethyl 3-[(4-methoxybenzoyl)amino]-1-methyl-5-(4-pyrazol-1-ylbutan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccc(OC)cc2)c2cc(NC(C)CCn3cccn3)cnc2n1C
InChIInChI=1S/C25H28N6O4/c1-16(10-13-31-12-5-11-27-31)28-18-14-20-21(22(25(33)35-4)30(2)23(20)26-15-18)29-24(32)17-6-8-19(34-3)9-7-17/h5-9,11-12,14-16,28H,10,13H2,1-4H3,(H,29,32)
InChIKeyBLOIDFCXRHHDPF-UHFFFAOYSA-N
MW476.54 g/mol
LogP3.71
Rot. Bonds9

About methyl 3-[(4-methoxybenzoyl)amino]-1-methyl-5-(4-pyrazol-1-ylbutan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 3-[(4-methoxybenzoyl)amino]-1-methyl-5-(4-pyrazol-1-ylbutan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 45162881) has the molecular formula C25H28N6O4 and a molecular weight of 476.54 g/mol. Its IUPAC name is methyl 3-[(4-methoxybenzoyl)amino]-1-methyl-5-(4-pyrazol-1-ylbutan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-methoxybenzoyl)amino]-1-methyl-5-(4-pyrazol-1-ylbutan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID45162881
Molecular FormulaC25H28N6O4
Molecular Weight476.54 g/mol
Exact Mass476.22
IUPAC Namemethyl 3-[(4-methoxybenzoyl)amino]-1-methyl-5-(4-pyrazol-1-ylbutan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccc(OC)cc2)c2cc(NC(C)CCn3cccn3)cnc2n1C
InChIInChI=1S/C25H28N6O4/c1-16(10-13-31-12-5-11-27-31)28-18-14-20-21(22(25(33)35-4)30(2)23(20)26-15-18)29-24(32)17-6-8-19(34-3)9-7-17/h5-9,11-12,14-16,28H,10,13H2,1-4H3,(H,29,32)
InChIKeyBLOIDFCXRHHDPF-UHFFFAOYSA-N
XLogP3.71
TPSA112.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.54
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-methoxybenzoyl)amino]-1-methyl-5-(4-pyrazol-1-ylbutan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 3-[(4-methoxybenzoyl)amino]-1-methyl-5-(4-pyrazol-1-ylbutan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate (CID 45162881) is methyl 3-[(4-methoxybenzoyl)amino]-1-methyl-5-(4-pyrazol-1-ylbutan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-[(4-methoxybenzoyl)amino]-1-methyl-5-(4-pyrazol-1-ylbutan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-[(4-methoxybenzoyl)amino]-1-methyl-5-(4-pyrazol-1-ylbutan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1c(NC(=O)c2ccc(OC)cc2)c2cc(NC(C)CCn3cccn3)cnc2n1C.
What is the InChIKey of methyl 3-[(4-methoxybenzoyl)amino]-1-methyl-5-(4-pyrazol-1-ylbutan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is BLOIDFCXRHHDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O4/c1-16(10-13-31-12-5-11-27-31)28-18-14-20-21(22(25(33)35-4)30(2)23(20)26-15-18)29-24(32)17-6-8-19(34-3)9-7-17/h5-9,11-12,14-16,28H,10,13H2,1-4H3,(H,29,32).
What are the key properties of methyl 3-[(4-methoxybenzoyl)amino]-1-methyl-5-(4-pyrazol-1-ylbutan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 3-[(4-methoxybenzoyl)amino]-1-methyl-5-(4-pyrazol-1-ylbutan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 476.54 g/mol, XLogP of 3.71, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-methoxybenzoyl)amino]-1-methyl-5-(4-pyrazol-1-ylbutan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 45162881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).