N-[8-[5-cyano-6-[(1-methylpyrazol-4-yl)amino]pyrazin-2-yl]-8-azabicyclo[3.2.1]octan-2-yl]-4-cyclopropylbenzamide;5-[2-[(4-cyclopropylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide

C52H58N16O3 — CID 159430731

IUPACN-[8-[5-cyano-6-[(1-methylpyrazol-4-yl)amino]pyrazin-2-yl]-8-azabicyclo[3.2.1]octan-2-yl]-4-cyclopropylbenzamide;5-[2-[(4-cyclopropylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide
SMILESCn1cc(Nc2nc(N3C4CCC(NC(=O)c5ccc(C6CC6)cc5)C3CC4)cnc2C#N)cn1.Cn1cc(Nc2nc(N3C4CCC(NC(=O)c5ccc(C6CC6)cc5)C3CC4)cnc2C(N)=O)cn1
InChIInChI=1S/C26H30N8O2.C26H28N8O/c1-33-14-18(12-29-33)30-25-23(24(27)35)28-13-22(32-25)34-19-8-10-20(21(34)11-9-19)31-26(36)17-6-4-16(5-7-17)15-2-3-15;1-33-15-19(13-29-33)30-25-22(12-27)28-14-24(32-25)34-20-8-10-21(23(34)11-9-20)31-26(35)18-6-4-17(5-7-18)16-2-3-16/h4-7,12-15,19-21H,2-3,8-11H2,1H3,(H2,27,35)(H,30,32)(H,31,36);4-7,13-16,20-21,23H,2-3,8-11H2,1H3,(H,30,32)(H,31,35)
InChIKeyLQYJPVNTTRGKNS-UHFFFAOYSA-N
MW955.14 g/mol
LogP6.49
Rot. Bonds13

About N-[8-[5-cyano-6-[(1-methylpyrazol-4-yl)amino]pyrazin-2-yl]-8-azabicyclo[3.2.1]octan-2-yl]-4-cyclopropylbenzamide;5-[2-[(4-cyclopropylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide

N-[8-[5-cyano-6-[(1-methylpyrazol-4-yl)amino]pyrazin-2-yl]-8-azabicyclo[3.2.1]octan-2-yl]-4-cyclopropylbenzamide;5-[2-[(4-cyclopropylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide (PubChem CID 159430731) has the molecular formula C52H58N16O3 and a molecular weight of 955.14 g/mol. Its IUPAC name is N-[8-[5-cyano-6-[(1-methylpyrazol-4-yl)amino]pyrazin-2-yl]-8-azabicyclo[3.2.1]octan-2-yl]-4-cyclopropylbenzamide;5-[2-[(4-cyclopropylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[8-[5-cyano-6-[(1-methylpyrazol-4-yl)amino]pyrazin-2-yl]-8-azabicyclo[3.2.1]octan-2-yl]-4-cyclopropylbenzamide;5-[2-[(4-cyclopropylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide
PubChem CID159430731
Molecular FormulaC52H58N16O3
Molecular Weight955.14 g/mol
Exact Mass954.49
IUPAC NameN-[8-[5-cyano-6-[(1-methylpyrazol-4-yl)amino]pyrazin-2-yl]-8-azabicyclo[3.2.1]octan-2-yl]-4-cyclopropylbenzamide;5-[2-[(4-cyclopropylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide
SMILESCn1cc(Nc2nc(N3C4CCC(NC(=O)c5ccc(C6CC6)cc5)C3CC4)cnc2C#N)cn1.Cn1cc(Nc2nc(N3C4CCC(NC(=O)c5ccc(C6CC6)cc5)C3CC4)cnc2C(N)=O)cn1
InChIInChI=1S/C26H30N8O2.C26H28N8O/c1-33-14-18(12-29-33)30-25-23(24(27)35)28-13-22(32-25)34-19-8-10-20(21(34)11-9-19)31-26(36)17-6-4-16(5-7-17)15-2-3-15;1-33-15-19(13-29-33)30-25-22(12-27)28-14-24(32-25)34-20-8-10-21(23(34)11-9-20)31-26(35)18-6-4-17(5-7-18)16-2-3-16/h4-7,12-15,19-21H,2-3,8-11H2,1H3,(H2,27,35)(H,30,32)(H,31,36);4-7,13-16,20-21,23H,2-3,8-11H2,1H3,(H,30,32)(H,31,35)
InChIKeyLQYJPVNTTRGKNS-UHFFFAOYSA-N
XLogP6.49
TPSA242.82 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500955.14
LogP ≤ 56.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Analyze N-[8-[5-cyano-6-[(1-methylpyrazol-4-yl)amino]pyrazin-2-yl]-8-azabicyclo[3.2.1]octan-2-yl]-4-cyclopropylbenzamide;5-[2-[(4-cyclopropylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[8-[5-cyano-6-[(1-methylpyrazol-4-yl)amino]pyrazin-2-yl]-8-azabicyclo[3.2.1]octan-2-yl]-4-cyclopropylbenzamide;5-[2-[(4-cyclopropylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide?
The IUPAC name of N-[8-[5-cyano-6-[(1-methylpyrazol-4-yl)amino]pyrazin-2-yl]-8-azabicyclo[3.2.1]octan-2-yl]-4-cyclopropylbenzamide;5-[2-[(4-cyclopropylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide (CID 159430731) is N-[8-[5-cyano-6-[(1-methylpyrazol-4-yl)amino]pyrazin-2-yl]-8-azabicyclo[3.2.1]octan-2-yl]-4-cyclopropylbenzamide;5-[2-[(4-cyclopropylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide.
What is the SMILES notation for N-[8-[5-cyano-6-[(1-methylpyrazol-4-yl)amino]pyrazin-2-yl]-8-azabicyclo[3.2.1]octan-2-yl]-4-cyclopropylbenzamide;5-[2-[(4-cyclopropylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide?
The canonical SMILES for N-[8-[5-cyano-6-[(1-methylpyrazol-4-yl)amino]pyrazin-2-yl]-8-azabicyclo[3.2.1]octan-2-yl]-4-cyclopropylbenzamide;5-[2-[(4-cyclopropylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide is Cn1cc(Nc2nc(N3C4CCC(NC(=O)c5ccc(C6CC6)cc5)C3CC4)cnc2C#N)cn1.Cn1cc(Nc2nc(N3C4CCC(NC(=O)c5ccc(C6CC6)cc5)C3CC4)cnc2C(N)=O)cn1.
What is the InChIKey of N-[8-[5-cyano-6-[(1-methylpyrazol-4-yl)amino]pyrazin-2-yl]-8-azabicyclo[3.2.1]octan-2-yl]-4-cyclopropylbenzamide;5-[2-[(4-cyclopropylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide?
The InChIKey is LQYJPVNTTRGKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O2.C26H28N8O/c1-33-14-18(12-29-33)30-25-23(24(27)35)28-13-22(32-25)34-19-8-10-20(21(34)11-9-19)31-26(36)17-6-4-16(5-7-17)15-2-3-15;1-33-15-19(13-29-33)30-25-22(12-27)28-14-24(32-25)34-20-8-10-21(23(34)11-9-20)31-26(35)18-6-4-17(5-7-18)16-2-3-16/h4-7,12-15,19-21H,2-3,8-11H2,1H3,(H2,27,35)(H,30,32)(H,31,36);4-7,13-16,20-21,23H,2-3,8-11H2,1H3,(H,30,32)(H,31,35).
What are the key properties of N-[8-[5-cyano-6-[(1-methylpyrazol-4-yl)amino]pyrazin-2-yl]-8-azabicyclo[3.2.1]octan-2-yl]-4-cyclopropylbenzamide;5-[2-[(4-cyclopropylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide?
N-[8-[5-cyano-6-[(1-methylpyrazol-4-yl)amino]pyrazin-2-yl]-8-azabicyclo[3.2.1]octan-2-yl]-4-cyclopropylbenzamide;5-[2-[(4-cyclopropylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide has a molecular weight of 955.14 g/mol, XLogP of 6.49, 13 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-[5-cyano-6-[(1-methylpyrazol-4-yl)amino]pyrazin-2-yl]-8-azabicyclo[3.2.1]octan-2-yl]-4-cyclopropylbenzamide;5-[2-[(4-cyclopropylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide is sourced from PubChem (CID 159430731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).