3-[3-[2-[2-[ethyl-(1-phenyltetrazol-5-yl)amino]ethyl-methylamino]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-methyl-N-(1-methylpyrrolidin-3-yl)-1H-pyrazole-5-carboxamide

C31H35FN12O3 — CID 70842578

IUPAC3-[3-[2-[2-[ethyl-(1-phenyltetrazol-5-yl)amino]ethyl-methylamino]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-methyl-N-(1-methylpyrrolidin-3-yl)-1H-pyrazole-5-carboxamide
SMILESCCN(CCN(C)C(=O)C(=O)c1c[nH]c2c(-c3cc(C(=O)N(C)C4CCN(C)C4)[nH]n3)ncc(F)c12)c1nnnn1-c1ccccc1
InChIInChI=1S/C31H35FN12O3/c1-5-43(31-37-38-39-44(31)19-9-7-6-8-10-19)14-13-41(3)30(47)28(45)21-16-33-27-25(21)22(32)17-34-26(27)23-15-24(36-35-23)29(46)42(4)20-11-12-40(2)18-20/h6-10,15-17,20,33H,5,11-14,18H2,1-4H3,(H,35,36)
InChIKeyYUPKRXMPAGIYDX-UHFFFAOYSA-N
MW642.70 g/mol
LogP2.01
Rot. Bonds11

About 3-[3-[2-[2-[ethyl-(1-phenyltetrazol-5-yl)amino]ethyl-methylamino]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-methyl-N-(1-methylpyrrolidin-3-yl)-1H-pyrazole-5-carboxamide

3-[3-[2-[2-[ethyl-(1-phenyltetrazol-5-yl)amino]ethyl-methylamino]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-methyl-N-(1-methylpyrrolidin-3-yl)-1H-pyrazole-5-carboxamide (PubChem CID 70842578) has the molecular formula C31H35FN12O3 and a molecular weight of 642.70 g/mol. Its IUPAC name is 3-[3-[2-[2-[ethyl-(1-phenyltetrazol-5-yl)amino]ethyl-methylamino]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-methyl-N-(1-methylpyrrolidin-3-yl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-[3-[2-[2-[ethyl-(1-phenyltetrazol-5-yl)amino]ethyl-methylamino]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-methyl-N-(1-methylpyrrolidin-3-yl)-1H-pyrazole-5-carboxamide
PubChem CID70842578
Molecular FormulaC31H35FN12O3
Molecular Weight642.70 g/mol
Exact Mass642.29
IUPAC Name3-[3-[2-[2-[ethyl-(1-phenyltetrazol-5-yl)amino]ethyl-methylamino]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-methyl-N-(1-methylpyrrolidin-3-yl)-1H-pyrazole-5-carboxamide
SMILESCCN(CCN(C)C(=O)C(=O)c1c[nH]c2c(-c3cc(C(=O)N(C)C4CCN(C)C4)[nH]n3)ncc(F)c12)c1nnnn1-c1ccccc1
InChIInChI=1S/C31H35FN12O3/c1-5-43(31-37-38-39-44(31)19-9-7-6-8-10-19)14-13-41(3)30(47)28(45)21-16-33-27-25(21)22(32)17-34-26(27)23-15-24(36-35-23)29(46)42(4)20-11-12-40(2)18-20/h6-10,15-17,20,33H,5,11-14,18H2,1-4H3,(H,35,36)
InChIKeyYUPKRXMPAGIYDX-UHFFFAOYSA-N
XLogP2.01
TPSA165.13 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.70
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 3-[3-[2-[2-[ethyl-(1-phenyltetrazol-5-yl)amino]ethyl-methylamino]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-methyl-N-(1-methylpyrrolidin-3-yl)-1H-pyrazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[2-[ethyl-(1-phenyltetrazol-5-yl)amino]ethyl-methylamino]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-methyl-N-(1-methylpyrrolidin-3-yl)-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-[3-[2-[2-[ethyl-(1-phenyltetrazol-5-yl)amino]ethyl-methylamino]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-methyl-N-(1-methylpyrrolidin-3-yl)-1H-pyrazole-5-carboxamide (CID 70842578) is 3-[3-[2-[2-[ethyl-(1-phenyltetrazol-5-yl)amino]ethyl-methylamino]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-methyl-N-(1-methylpyrrolidin-3-yl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-[3-[2-[2-[ethyl-(1-phenyltetrazol-5-yl)amino]ethyl-methylamino]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-methyl-N-(1-methylpyrrolidin-3-yl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-[3-[2-[2-[ethyl-(1-phenyltetrazol-5-yl)amino]ethyl-methylamino]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-methyl-N-(1-methylpyrrolidin-3-yl)-1H-pyrazole-5-carboxamide is CCN(CCN(C)C(=O)C(=O)c1c[nH]c2c(-c3cc(C(=O)N(C)C4CCN(C)C4)[nH]n3)ncc(F)c12)c1nnnn1-c1ccccc1.
What is the InChIKey of 3-[3-[2-[2-[ethyl-(1-phenyltetrazol-5-yl)amino]ethyl-methylamino]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-methyl-N-(1-methylpyrrolidin-3-yl)-1H-pyrazole-5-carboxamide?
The InChIKey is YUPKRXMPAGIYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN12O3/c1-5-43(31-37-38-39-44(31)19-9-7-6-8-10-19)14-13-41(3)30(47)28(45)21-16-33-27-25(21)22(32)17-34-26(27)23-15-24(36-35-23)29(46)42(4)20-11-12-40(2)18-20/h6-10,15-17,20,33H,5,11-14,18H2,1-4H3,(H,35,36).
What are the key properties of 3-[3-[2-[2-[ethyl-(1-phenyltetrazol-5-yl)amino]ethyl-methylamino]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-methyl-N-(1-methylpyrrolidin-3-yl)-1H-pyrazole-5-carboxamide?
3-[3-[2-[2-[ethyl-(1-phenyltetrazol-5-yl)amino]ethyl-methylamino]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-methyl-N-(1-methylpyrrolidin-3-yl)-1H-pyrazole-5-carboxamide has a molecular weight of 642.70 g/mol, XLogP of 2.01, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[2-[ethyl-(1-phenyltetrazol-5-yl)amino]ethyl-methylamino]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-methyl-N-(1-methylpyrrolidin-3-yl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 70842578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).