N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide

C27H33F3N8O2 — CID 118139703

IUPACN-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide
SMILESCC(C)OC1CN(C(=O)NC2CCN(CC(F)(F)F)Cc3cc(-c4ccnc(Nc5cnn(C)c5)n4)ccc32)C1
InChIInChI=1S/C27H33F3N8O2/c1-17(2)40-21-14-38(15-21)26(39)35-24-7-9-37(16-27(28,29)30)12-19-10-18(4-5-22(19)24)23-6-8-31-25(34-23)33-20-11-32-36(3)13-20/h4-6,8,10-11,13,17,21,24H,7,9,12,14-16H2,1-3H3,(H,35,39)(H,31,33,34)
InChIKeySZXYWSWQTVMKDY-UHFFFAOYSA-N
MW558.61 g/mol
LogP4.25
Rot. Bonds7

About N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide

N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide (PubChem CID 118139703) has the molecular formula C27H33F3N8O2 and a molecular weight of 558.61 g/mol. Its IUPAC name is N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide.

Molecular Properties

Compound NameN-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide
PubChem CID118139703
Molecular FormulaC27H33F3N8O2
Molecular Weight558.61 g/mol
Exact Mass558.27
IUPAC NameN-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide
SMILESCC(C)OC1CN(C(=O)NC2CCN(CC(F)(F)F)Cc3cc(-c4ccnc(Nc5cnn(C)c5)n4)ccc32)C1
InChIInChI=1S/C27H33F3N8O2/c1-17(2)40-21-14-38(15-21)26(39)35-24-7-9-37(16-27(28,29)30)12-19-10-18(4-5-22(19)24)23-6-8-31-25(34-23)33-20-11-32-36(3)13-20/h4-6,8,10-11,13,17,21,24H,7,9,12,14-16H2,1-3H3,(H,35,39)(H,31,33,34)
InChIKeySZXYWSWQTVMKDY-UHFFFAOYSA-N
XLogP4.25
TPSA100.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.61
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide?
The IUPAC name of N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide (CID 118139703) is N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide.
What is the SMILES notation for N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide?
The canonical SMILES for N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide is CC(C)OC1CN(C(=O)NC2CCN(CC(F)(F)F)Cc3cc(-c4ccnc(Nc5cnn(C)c5)n4)ccc32)C1.
What is the InChIKey of N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide?
The InChIKey is SZXYWSWQTVMKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N8O2/c1-17(2)40-21-14-38(15-21)26(39)35-24-7-9-37(16-27(28,29)30)12-19-10-18(4-5-22(19)24)23-6-8-31-25(34-23)33-20-11-32-36(3)13-20/h4-6,8,10-11,13,17,21,24H,7,9,12,14-16H2,1-3H3,(H,35,39)(H,31,33,34).
What are the key properties of N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide?
N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide has a molecular weight of 558.61 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide is sourced from PubChem (CID 118139703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).